3D structure for {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide (DB08138)

24864079
  -OEChem-10051721153D

37 39  0     0  0  0  0  0  0999 V2000
   -1.8858   -1.4889    1.1942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.3433   -1.1231 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.4495   -0.2380 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.4352   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.7848    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    0.7709    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    3.1495    0.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.0191    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.0311    0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    1.8796    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.8474    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.7320    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.5392    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    3.2495    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    0.7700    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.1331   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.6330    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790   -0.7009   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.2430   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.6368   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -2.8883    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867   -1.9564   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -3.0501    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1154   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -0.2358   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.6118   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.1225   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    3.7251    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    3.5198    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.9956    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.7072   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    1.7069    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -3.7396    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598   -2.0821   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4179   -4.0276   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -3.1872   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380    0.1559   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  0  0  0  0
 20 25  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)

> <INCHI_KEY>
BDRDBXXWQDFXEC-UHFFFAOYSA-N

> <FORMULA>
C17H11F3N4O2

> <MOLECULAR_WEIGHT>
360.29

> <EXACT_MASS>
360.083410231

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0051590617966163444

> <JCHEM_AVERAGE_POLARIZABILITY>
31.056701129454503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.2751555539999995

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.045514623776238

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.285187081577531

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3195824049513229

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
91.08960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 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 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide (DB08138)

Structure for {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide (DB08138)