4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine

C25H17F3N8 — CID 134372957

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine
SMILESCNc1nccc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIInChI=1S/C25H17F3N8/c1-12-34-22-15(24-32-11-33-35-24)9-13(14-5-7-31-25(29-2)21(14)28)10-19(22)36(12)18-6-8-30-23-17(27)4-3-16(26)20(18)23/h3-11H,1-2H3,(H,29,31)(H,32,33,35)
InChIKeyMXSPHGKHZVCALT-UHFFFAOYSA-N
MW486.46 g/mol
LogP5.19
Rot. Bonds4

About 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine

4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine (PubChem CID 134372957) has the molecular formula C25H17F3N8 and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine
PubChem CID134372957
Molecular FormulaC25H17F3N8
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine
SMILESCNc1nccc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIInChI=1S/C25H17F3N8/c1-12-34-22-15(24-32-11-33-35-24)9-13(14-5-7-31-25(29-2)21(14)28)10-19(22)36(12)18-6-8-30-23-17(27)4-3-16(26)20(18)23/h3-11H,1-2H3,(H,29,31)(H,32,33,35)
InChIKeyMXSPHGKHZVCALT-UHFFFAOYSA-N
XLogP5.19
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine?
The IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine (CID 134372957) is 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine.
What is the SMILES notation for 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine?
The canonical SMILES for 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine is CNc1nccc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine?
The InChIKey is MXSPHGKHZVCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N8/c1-12-34-22-15(24-32-11-33-35-24)9-13(14-5-7-31-25(29-2)21(14)28)10-19(22)36(12)18-6-8-30-23-17(27)4-3-16(26)20(18)23/h3-11H,1-2H3,(H,29,31)(H,32,33,35).
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine?
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine has a molecular weight of 486.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine is sourced from PubChem (CID 134372957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).