3D structure for (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE (DB08250)

23586165
  -OEChem-10051721173D

52 54  0     1  0  0  0  0  0999 V2000
    2.5401   -1.6229   -1.9006 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    2.0538    0.8946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -1.2669   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -0.5970   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.7915   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -2.2973   -1.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.0401    4.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    0.4679    0.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4402    0.9613    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.1772    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.6077    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.0537   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.3227    2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.3804   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    2.0253    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    2.2180   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -1.9342    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.1365   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    3.0621    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    3.2550   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7189   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.0734    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    3.6770   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -3.2133   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    1.1545    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.6377   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    0.2989   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -3.0449   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.9988    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.8899    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.5677    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.5699    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.1150    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.0053    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    1.5831    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    1.9048   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.1812    4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -2.3040    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    3.3916    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    3.7335   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -2.3239   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.7567    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    4.4843   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -2.7090    4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -3.7425    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -4.2281   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -3.0232   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.3039   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    0.3623   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -3.7651   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -2.0636   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -3.2977   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 17  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OQMVLDZJPRSNOG-NRFANRHFSA-N/SDF?record_type=3d

> <SMILES>
CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1

> <INCHI_KEY>
OQMVLDZJPRSNOG-NRFANRHFSA-N

> <FORMULA>
C21H24F2N4O

> <MOLECULAR_WEIGHT>
386.4383

> <EXACT_MASS>
386.19181782

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998751264073949

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36591323789768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.1368131656666662

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.157926318027918

> <JCHEM_PKA_STRONGEST_BASIC>
9.902997590640389

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
104.8078

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE (DB08250)

Structure for (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE (DB08250)