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

C25H17F3N8 — CID 134373004

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-5-fluoro-N-methylpyridin-2-amine
SMILESCNc1cc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c(F)cn1
InChIInChI=1S/C25H17F3N8/c1-12-34-23-15(25-32-11-33-35-25)7-13(14-9-21(29-2)31-10-18(14)28)8-20(23)36(12)19-5-6-30-24-17(27)4-3-16(26)22(19)24/h3-11H,1-2H3,(H,29,31)(H,32,33,35)
InChIKeyVGBNUVUUGULSDC-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]-5-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]-5-fluoro-N-methylpyridin-2-amine (PubChem CID 134373004) 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]-5-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]-5-fluoro-N-methylpyridin-2-amine
PubChem CID134373004
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]-5-fluoro-N-methylpyridin-2-amine
SMILESCNc1cc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c(F)cn1
InChIInChI=1S/C25H17F3N8/c1-12-34-23-15(25-32-11-33-35-25)7-13(14-9-21(29-2)31-10-18(14)28)8-20(23)36(12)19-5-6-30-24-17(27)4-3-16(26)22(19)24/h3-11H,1-2H3,(H,29,31)(H,32,33,35)
InChIKeyVGBNUVUUGULSDC-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]-5-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]-5-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]-5-fluoro-N-methylpyridin-2-amine (CID 134373004) is 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-5-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]-5-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]-5-fluoro-N-methylpyridin-2-amine is CNc1cc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c(F)cn1.
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]-5-fluoro-N-methylpyridin-2-amine?
The InChIKey is VGBNUVUUGULSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N8/c1-12-34-23-15(25-32-11-33-35-25)7-13(14-9-21(29-2)31-10-18(14)28)8-20(23)36(12)19-5-6-30-24-17(27)4-3-16(26)22(19)24/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]-5-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]-5-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]-5-fluoro-N-methylpyridin-2-amine is sourced from PubChem (CID 134373004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).