3D structure for [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE (DB08423)

5327066
  -OEChem-10051721203D

49 52  0     0  0  0  0  0  0999 V2000
    7.4683   -2.0637   -0.3172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.4061   -0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    3.6556   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -3.8519   -0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.2113    0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -0.3403    1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    2.0045   -1.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -1.4339    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -2.5408   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -1.9889    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -3.3162   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -2.7873    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    0.8472   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.0483   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    1.9047    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    2.3240   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    2.5427   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    3.1803    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    3.3899    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    1.4692    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    1.3176   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4525    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.3653    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.4381   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143   -1.7332    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.1377   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -2.3091    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.5113   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -1.0385    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -3.2344    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -2.1177   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -2.6382    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140   -1.1702    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -4.1488   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -2.6767   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814   -2.1233   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -3.2369    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -4.3560   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.2140   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403    1.7451    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    4.3905    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    4.0098    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.2301    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    1.5216   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -2.3828    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    2.8707   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.6135   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.4859   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -3.3788    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08423

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(C=NN1C1=CC=C(F)C=C1)C(=O)C1=CC(OC2CCNCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2

> <INCHI_KEY>
QKZZJXRGCHXIAI-UHFFFAOYSA-N

> <FORMULA>
C21H21FN4O2

> <MOLECULAR_WEIGHT>
380.4154

> <EXACT_MASS>
380.164854141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998470029169414

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78175485875556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.057571274666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.81024769808933

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
105.7849

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE (DB08423)

Structure for [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE (DB08423)