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

C26H23N5O — CID 19349852

IUPAC2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccn(CC#N)c(=O)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H23N5O/c1-2-3-8-24-29-23-13-15-30(16-14-27)26(32)25(23)31(24)18-19-9-11-20(12-10-19)22-7-5-4-6-21(22)17-28/h4-7,9-13,15H,2-3,8,16,18H2,1H3
InChIKeyNUJSPKPSIAJYNM-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.65
Rot. Bonds7

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

2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile (PubChem CID 19349852) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
PubChem CID19349852
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccn(CC#N)c(=O)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H23N5O/c1-2-3-8-24-29-23-13-15-30(16-14-27)26(32)25(23)31(24)18-19-9-11-20(12-10-19)22-7-5-4-6-21(22)17-28/h4-7,9-13,15H,2-3,8,16,18H2,1H3
InChIKeyNUJSPKPSIAJYNM-UHFFFAOYSA-N
XLogP4.65
TPSA87.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
2-{[2-(3-aminopiperidin-1-yl)-6-methyl-7-oxo-1H,6H,7H-imidazo[4,5-d]pyridazin-1-yl]methyl}benzonitrile
CID 21054400
5-benzyl-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
CID 9806554
2-butyl-5-(3,3-dimethyl-2-oxobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
CID 9871452
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-imidazo[4,5-c]pyridinyl]-N,N-dimethylacetamide
CID 9892554
2-butyl-4,5-dihydro-4-oxo-3-[2'-(tetrazol-5-yl)biphenyl-4-ylmethyl]-3H-imidazo[4,5-c]pyridine
CID 10025443
2,5-dimethyl-1-phenyl-N-(2-(trifluoromethyl)benzyl)-1H-imidazole-4-carboxamide
CID 11996351
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663244
2-{[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxo-1H,4H,5H-imidazo[4,5-d]pyridazin-1-yl]methyl}benzonitrile
CID 23646517
2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethyl-1H-imidazole-4,5-dicarboxamide
CID 23646518
2-Butyl-4-oxo-4,5-dihydro-3-((2'-(1H-tetrazol-5-yl)-4-biphenylyl)methyl)-3H-imidazo(4,5-c)pyridine-5-(N,N-diethylacetamide)
CID 190830
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]acetic acid
CID 10005512

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile (CID 19349852) is 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile is CCCCc1nc2ccn(CC#N)c(=O)c2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile?
The InChIKey is NUJSPKPSIAJYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-2-3-8-24-29-23-13-15-30(16-14-27)26(32)25(23)31(24)18-19-9-11-20(12-10-19)22-7-5-4-6-21(22)17-28/h4-7,9-13,15H,2-3,8,16,18H2,1H3.
What are the key properties of 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile has a molecular weight of 421.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 19349852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).