3D structure for 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole (DB04480)

5287525
  -OEChem-10051720363D

38 41  0     0  0  0  0  0  0999 V2000
    2.6292    4.4553    0.2386 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.8765   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.8653   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.2594   -0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.3785   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    1.3810   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.5133    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.9413   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.2316   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -1.1820   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    1.3174    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.8937    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.8538   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.8475    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -3.1379    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.9125   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.9062    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.9140   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -3.7797    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    3.4387    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -3.1631    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -1.2228   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    2.1778    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    1.8206   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    0.5800    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    0.8552   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -1.6648    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -1.2155   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4555   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    1.4440    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -3.6207    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    3.3270   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    3.3160    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -4.7579    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -3.6538    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.0580   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.8223   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.2476   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3

> <INCHI_KEY>
NBDZLUOYAAVYHF-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3

> <MOLECULAR_WEIGHT>
293.3381

> <EXACT_MASS>
293.132825732

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.189978084174765e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.573481056085956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7722077623333337

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8560837448966294

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
95.08290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole (DB04480)

Structure for 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole (DB04480)