3D structure for 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide (DB07970)

24875320
  -OEChem-10051721123D

47 49  0     0  0  0  0  0  0999 V2000
    6.2714   -1.3637   -0.2000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.9972    1.1129 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -2.1912   -1.0418 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    3.9299   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -2.7978    2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    0.1038   -0.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    1.6080    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -3.4094   -1.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -4.8491    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.3119   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.3537    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    2.6430    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.4566   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    3.5401    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    3.6847    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    2.7940   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.2267   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    2.2262    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    1.4428   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.1680   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    0.0065   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -1.6860    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    2.5560   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298    1.1197   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -2.1201   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    2.3945   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -3.0060    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.3562   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -3.8198   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.5163    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    0.6616   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    4.3615    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    4.6154    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    0.2208   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    2.1789   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230    1.3289    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    3.0803    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.7368    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7027    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.0250    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    3.5731   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.0143   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -1.8210   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    3.2607   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -4.8606   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -5.4987    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -5.2337    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 30  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)

> <INCHI_KEY>
SAAYRHKJHDIDPH-UHFFFAOYSA-N

> <FORMULA>
C21H17F3N4O2

> <MOLECULAR_WEIGHT>
414.3805

> <EXACT_MASS>
414.130360423

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007483467994495049

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81116479832144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.529294135333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.722581665151754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.428280184184413

> <JCHEM_PKA_STRONGEST_BASIC>
3.874651166369237

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
108.01409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-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 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide (DB07970)

Structure for 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide (DB07970)