2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile

C38H31N5O — CID 10348085

IUPAC2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccn(Cc3ccc(-c4ccccc4C#N)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C38H31N5O/c1-2-3-12-36-41-35-21-22-42(25-27-13-17-29(18-14-27)33-10-6-4-8-31(33)23-39)38(44)37(35)43(36)26-28-15-19-30(20-16-28)34-11-7-5-9-32(34)24-40/h4-11,13-22H,2-3,12,25-26H2,1H3
InChIKeyAADMKFXHSNDBIL-UHFFFAOYSA-N
MW573.70 g/mol
LogP7.71
Rot. Bonds9

About 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 10348085) has the molecular formula C38H31N5O and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
PubChem CID10348085
Molecular FormulaC38H31N5O
Molecular Weight573.70 g/mol
Exact Mass573.25
IUPAC Name2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccn(Cc3ccc(-c4ccccc4C#N)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C38H31N5O/c1-2-3-12-36-41-35-21-22-42(25-27-13-17-29(18-14-27)33-10-6-4-8-31(33)23-39)38(44)37(35)43(36)26-28-15-19-30(20-16-28)34-11-7-5-9-32(34)24-40/h4-11,13-22H,2-3,12,25-26H2,1H3
InChIKeyAADMKFXHSNDBIL-UHFFFAOYSA-N
XLogP7.71
TPSA87.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
3,5-bis[[4-(2-aminophenyl)phenyl]methyl]-2-butylimidazo[4,5-c]pyridin-4-one
CID 19349858
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 154493106
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile (CID 10348085) is 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc2ccn(Cc3ccc(-c4ccccc4C#N)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is AADMKFXHSNDBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O/c1-2-3-12-36-41-35-21-22-42(25-27-13-17-29(18-14-27)33-10-6-4-8-31(33)23-39)38(44)37(35)43(36)26-28-15-19-30(20-16-28)34-11-7-5-9-32(34)24-40/h4-11,13-22H,2-3,12,25-26H2,1H3.
What are the key properties of 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 573.70 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 10348085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).