4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine

C25H18ClFN8 — CID 134373009

IUPAC4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCc1cnc2c(Cl)cccc2c1-n1c(C)nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc21
InChIInChI=1S/C25H18ClFN8/c1-12-10-30-21-16(4-3-5-18(21)26)23(12)35-13(2)33-22-17(25-31-11-32-34-25)8-14(9-19(22)35)15-6-7-29-24(28)20(15)27/h3-11H,1-2H3,(H2,28,29)(H,31,32,34)
InChIKeyKKARYMCPPVBCBO-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.41
Rot. Bonds3

About 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine

4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (PubChem CID 134373009) has the molecular formula C25H18ClFN8 and a molecular weight of 484.93 g/mol. Its IUPAC name is 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
PubChem CID134373009
Molecular FormulaC25H18ClFN8
Molecular Weight484.93 g/mol
Exact Mass484.13
IUPAC Name4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCc1cnc2c(Cl)cccc2c1-n1c(C)nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc21
InChIInChI=1S/C25H18ClFN8/c1-12-10-30-21-16(4-3-5-18(21)26)23(12)35-13(2)33-22-17(25-31-11-32-34-25)8-14(9-19(22)35)15-6-7-29-24(28)20(15)27/h3-11H,1-2H3,(H2,28,29)(H,31,32,34)
InChIKeyKKARYMCPPVBCBO-UHFFFAOYSA-N
XLogP5.41
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
The IUPAC name of 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (CID 134373009) is 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
The canonical SMILES for 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine is Cc1cnc2c(Cl)cccc2c1-n1c(C)nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc21.
What is the InChIKey of 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
The InChIKey is KKARYMCPPVBCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN8/c1-12-10-30-21-16(4-3-5-18(21)26)23(12)35-13(2)33-22-17(25-31-11-32-34-25)8-14(9-19(22)35)15-6-7-29-24(28)20(15)27/h3-11H,1-2H3,(H2,28,29)(H,31,32,34).
What are the key properties of 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine has a molecular weight of 484.93 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-3-methylquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 134373009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).