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

C25H14ClFN8 — CID 134381096

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C25H14ClFN8/c1-13-33-23-17(25-31-12-32-34-25)9-15(14-4-6-29-16(8-14)11-28)10-21(23)35(13)20-5-7-30-24-18(26)2-3-19(27)22(20)24/h2-10,12H,1H3,(H,31,32,34)
InChIKeyRGBYYHODUMSHLN-UHFFFAOYSA-N
MW480.89 g/mol
LogP5.39
Rot. Bonds3

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile (PubChem CID 134381096) has the molecular formula C25H14ClFN8 and a molecular weight of 480.89 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
PubChem CID134381096
Molecular FormulaC25H14ClFN8
Molecular Weight480.89 g/mol
Exact Mass480.10
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C25H14ClFN8/c1-13-33-23-17(25-31-12-32-34-25)9-15(14-4-6-29-16(8-14)11-28)10-21(23)35(13)20-5-7-30-24-18(26)2-3-19(27)22(20)24/h2-10,12H,1H3,(H,31,32,34)
InChIKeyRGBYYHODUMSHLN-UHFFFAOYSA-N
XLogP5.39
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile (CID 134381096) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile is Cc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is RGBYYHODUMSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN8/c1-13-33-23-17(25-31-12-32-34-25)9-15(14-4-6-29-16(8-14)11-28)10-21(23)35(13)20-5-7-30-24-18(26)2-3-19(27)22(20)24/h2-10,12H,1H3,(H,31,32,34).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 480.89 g/mol, XLogP of 5.39, 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-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134381096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).