4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-methylpyridin-2-amine

C25H18F2N8 — CID 134372978

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-methylpyridin-2-amine
SMILESCc1cc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1
InChIInChI=1S/C25H18F2N8/c1-12-7-14(10-21(28)32-12)15-8-16(25-30-11-31-34-25)23-20(9-15)35(13(2)33-23)19-5-6-29-24-18(27)4-3-17(26)22(19)24/h3-11H,1-2H3,(H2,28,32)(H,30,31,34)
InChIKeyVMTLHCPUBQTEFH-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.90
Rot. Bonds3

About 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-methylpyridin-2-amine

4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-methylpyridin-2-amine (PubChem CID 134372978) has the molecular formula C25H18F2N8 and a molecular weight of 468.47 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]-6-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]-6-methylpyridin-2-amine
PubChem CID134372978
Molecular FormulaC25H18F2N8
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-methylpyridin-2-amine
SMILESCc1cc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1
InChIInChI=1S/C25H18F2N8/c1-12-7-14(10-21(28)32-12)15-8-16(25-30-11-31-34-25)23-20(9-15)35(13(2)33-23)19-5-6-29-24-18(27)4-3-17(26)22(19)24/h3-11H,1-2H3,(H2,28,32)(H,30,31,34)
InChIKeyVMTLHCPUBQTEFH-UHFFFAOYSA-N
XLogP4.90
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-6-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]-6-methylpyridin-2-amine (CID 134372978) is 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-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]-6-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]-6-methylpyridin-2-amine is Cc1cc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1.
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]-6-methylpyridin-2-amine?
The InChIKey is VMTLHCPUBQTEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8/c1-12-7-14(10-21(28)32-12)15-8-16(25-30-11-31-34-25)23-20(9-15)35(13(2)33-23)19-5-6-29-24-18(27)4-3-17(26)22(19)24/h3-11H,1-2H3,(H2,28,32)(H,30,31,34).
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]-6-methylpyridin-2-amine?
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-6-methylpyridin-2-amine has a molecular weight of 468.47 g/mol, XLogP of 4.90, 3 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]-6-methylpyridin-2-amine is sourced from PubChem (CID 134372978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).