3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile

C29H24FN5O — CID 153375647

IUPAC3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4cccc(-c5ccnn5C)c4)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C29H24FN5O/c1-17-23-9-10-26-27(24(23)14-20(16-31)28(17)36)33-29(35(26)22-8-4-7-21(30)15-22)19-6-3-5-18(13-19)25-11-12-32-34(25)2/h3-8,11-15,17,23-24H,9-10H2,1-2H3
InChIKeyQAPANJMEBNIAIO-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.39
Rot. Bonds3

About 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile

3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375647) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
PubChem CID153375647
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC Name3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4cccc(-c5ccnn5C)c4)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C29H24FN5O/c1-17-23-9-10-26-27(24(23)14-20(16-31)28(17)36)33-29(35(26)22-8-4-7-21(30)15-22)19-6-3-5-18(13-19)25-11-12-32-34(25)2/h3-8,11-15,17,23-24H,9-10H2,1-2H3
InChIKeyQAPANJMEBNIAIO-UHFFFAOYSA-N
XLogP5.39
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 2997516
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502904
(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496297
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496303
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496357
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496358
(5aS,6S,9aR)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496360
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-(p-tolyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 90671583
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 90671592
[2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(2-methylphenyl)methanone
CID 155542861
[2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(3-methylphenyl)methanone
CID 155548865
2-(4-Fluorophenyl)-3-[(1-phenyltriazol-4-yl)methyl]benzo[f]benzimidazole-4,9-dione
CID 172449812

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (CID 153375647) is 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2c3nc(-c4cccc(-c5ccnn5C)c4)n(-c4cccc(F)c4)c3CCC12.
What is the InChIKey of 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The InChIKey is QAPANJMEBNIAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-17-23-9-10-26-27(24(23)14-20(16-31)28(17)36)33-29(35(26)22-8-4-7-21(30)15-22)19-6-3-5-18(13-19)25-11-12-32-34(25)2/h3-8,11-15,17,23-24H,9-10H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile has a molecular weight of 477.54 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).