4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile

C26H16ClFN8 — CID 134381252

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
SMILESCc1nc(-c2cc(-c3ccnc(C#N)c3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C26H16ClFN8/c1-13-32-26(35-34-13)18-10-16(15-5-7-30-17(9-15)12-29)11-22-24(18)33-14(2)36(22)21-6-8-31-25-19(27)3-4-20(28)23(21)25/h3-11H,1-2H3,(H,32,34,35)
InChIKeyBXNXPPSOEICMDB-UHFFFAOYSA-N
MW494.92 g/mol
LogP5.70
Rot. Bonds3

About 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile (PubChem CID 134381252) has the molecular formula C26H16ClFN8 and a molecular weight of 494.92 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
PubChem CID134381252
Molecular FormulaC26H16ClFN8
Molecular Weight494.92 g/mol
Exact Mass494.12
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
SMILESCc1nc(-c2cc(-c3ccnc(C#N)c3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C26H16ClFN8/c1-13-32-26(35-34-13)18-10-16(15-5-7-30-17(9-15)12-29)11-22-24(18)33-14(2)36(22)21-6-8-31-25-19(27)3-4-20(28)23(21)25/h3-11H,1-2H3,(H,32,34,35)
InChIKeyBXNXPPSOEICMDB-UHFFFAOYSA-N
XLogP5.70
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
CID 134373015
5,8-difluoro-4-[2-methyl-6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
CID 134372848
6-(2-cyano-4-pyridinyl)-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362617
1-(5,8-dichloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
CID 134362562
N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide
CID 142311575
1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone
CID 163595032
[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362755
4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
CID 134381088
1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide
CID 134362714
4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
CID 134371864
tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate
CID 140855051
4,8-dichloro-5-fluoroquinoline-3-carbonitrile
CID 107528767

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile (CID 134381252) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile is Cc1nc(-c2cc(-c3ccnc(C#N)c3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is BXNXPPSOEICMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN8/c1-13-32-26(35-34-13)18-10-16(15-5-7-30-17(9-15)12-29)11-22-24(18)33-14(2)36(22)21-6-8-31-25-19(27)3-4-20(28)23(21)25/h3-11H,1-2H3,(H,32,34,35).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 494.92 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134381252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).