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

C25H17ClF2N8 — CID 134372941

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCc1nc(-c2cc(-c3ccnc(N)c3F)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C25H17ClF2N8/c1-11-32-25(35-34-11)15-9-13(14-5-7-31-24(29)21(14)28)10-19-22(15)33-12(2)36(19)18-6-8-30-23-16(26)3-4-17(27)20(18)23/h3-10H,1-2H3,(H2,29,31)(H,32,34,35)
InChIKeyFXRIGRJPTDRBMZ-UHFFFAOYSA-N
MW502.92 g/mol
LogP5.55
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]-3-fluoropyridin-2-amine

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (PubChem CID 134372941) has the molecular formula C25H17ClF2N8 and a molecular weight of 502.92 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]-3-fluoropyridin-2-amine.

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]-3-fluoropyridin-2-amine
PubChem CID134372941
Molecular FormulaC25H17ClF2N8
Molecular Weight502.92 g/mol
Exact Mass502.12
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCc1nc(-c2cc(-c3ccnc(N)c3F)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C25H17ClF2N8/c1-11-32-25(35-34-11)15-9-13(14-5-7-31-24(29)21(14)28)10-19-22(15)33-12(2)36(19)18-6-8-30-23-16(26)3-4-17(27)20(18)23/h3-10H,1-2H3,(H2,29,31)(H,32,34,35)
InChIKeyFXRIGRJPTDRBMZ-UHFFFAOYSA-N
XLogP5.55
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-3-fluoropyridin-2-amine?
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]-3-fluoropyridin-2-amine (CID 134372941) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine.
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]-3-fluoropyridin-2-amine?
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]-3-fluoropyridin-2-amine is Cc1nc(-c2cc(-c3ccnc(N)c3F)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]-3-fluoropyridin-2-amine?
The InChIKey is FXRIGRJPTDRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N8/c1-11-32-25(35-34-11)15-9-13(14-5-7-31-24(29)21(14)28)10-19-22(15)33-12(2)36(19)18-6-8-30-23-16(26)3-4-17(27)20(18)23/h3-10H,1-2H3,(H2,29,31)(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]-3-fluoropyridin-2-amine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine has a molecular weight of 502.92 g/mol, XLogP of 5.55, 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-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 134372941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).