3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile

C22H15ClN6O2 — CID 70015785

IUPAC3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n(-c3ccc4nc[nH]c4c3)c3ncc(C#N)cc32)cc1Cl
InChIInChI=1S/C22H15ClN6O2/c1-31-20-5-2-13(6-16(20)23)11-28-19-7-14(9-24)10-25-21(19)29(22(28)30)15-3-4-17-18(8-15)27-12-26-17/h2-8,10,12H,11H2,1H3,(H,26,27)
InChIKeyXUFZTHRREJVOHX-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.65
Rot. Bonds4

About 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile

3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 70015785) has the molecular formula C22H15ClN6O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID70015785
Molecular FormulaC22H15ClN6O2
Molecular Weight430.86 g/mol
Exact Mass430.09
IUPAC Name3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n(-c3ccc4nc[nH]c4c3)c3ncc(C#N)cc32)cc1Cl
InChIInChI=1S/C22H15ClN6O2/c1-31-20-5-2-13(6-16(20)23)11-28-19-7-14(9-24)10-25-21(19)29(22(28)30)15-3-4-17-18(8-15)27-12-26-17/h2-8,10,12H,11H2,1H3,(H,26,27)
InChIKeyXUFZTHRREJVOHX-UHFFFAOYSA-N
XLogP3.65
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate
CID 18509887
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
CID 70013983
1-ethyl-2-oxo-3-(4-phenylmethoxyphenyl)imidazo[4,5-b]pyridine-6-carbonitrile
CID 58577405
3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
CID 18509788
2-amino-3-(3-chloro-4-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714818
[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
CID 142653946
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
CID 70017010
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
CID 18509832
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
1-(3-chloro-4-methoxyphenyl)quinoxalin-2-one
CID 160953694
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile (CID 70015785) is 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile is COc1ccc(Cn2c(=O)n(-c3ccc4nc[nH]c4c3)c3ncc(C#N)cc32)cc1Cl.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is XUFZTHRREJVOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2/c1-31-20-5-2-13(6-16(20)23)11-28-19-7-14(9-24)10-25-21(19)29(22(28)30)15-3-4-17-18(8-15)27-12-26-17/h2-8,10,12H,11H2,1H3,(H,26,27).
What are the key properties of 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile?
3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 430.86 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 70015785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).