4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile

C29H25F2N5O — CID 135339388

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1cnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H25F2N5O/c1-35-15-34-27-12-24(26(31)13-28(27)35)22-7-4-17(8-23(22)16-2-3-18(14-32)25(30)9-16)29(37)36-20-5-6-21(36)11-19(33)10-20/h2-4,7-9,12-13,15,19-21H,5-6,10-11,33H2,1H3
InChIKeyBVTCVRWRLJAXGA-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.15
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339388) has the molecular formula C29H25F2N5O and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339388
Molecular FormulaC29H25F2N5O
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1cnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H25F2N5O/c1-35-15-34-27-12-24(26(31)13-28(27)35)22-7-4-17(8-23(22)16-2-3-18(14-32)25(30)9-16)29(37)36-20-5-6-21(36)11-19(33)10-20/h2-4,7-9,12-13,15,19-21H,5-6,10-11,33H2,1H3
InChIKeyBVTCVRWRLJAXGA-UHFFFAOYSA-N
XLogP5.15
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bi-187004
CID 67223373
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4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 60196002
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
CID 134277633
N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
CID 155538806
4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
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2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzonitrile
CID 10048602
4-methyl-N-(2-(3-methyl-2-oxoimidazolidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086106
N-{4-[[(3S)-3-(Dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)phenyl}-3-[2-(imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methylbenzamide
CID 24826893
1-[(3,5-difluoro-2-pyridinyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132009
1-[(2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132010
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339388) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1cnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is BVTCVRWRLJAXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O/c1-35-15-34-27-12-24(26(31)13-28(27)35)22-7-4-17(8-23(22)16-2-3-18(14-32)25(30)9-16)29(37)36-20-5-6-21(36)11-19(33)10-20/h2-4,7-9,12-13,15,19-21H,5-6,10-11,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 497.55 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).