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

C24H15F3N8 — CID 134372959

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34)
InChIKeySBVBUGSOYHJGGD-UHFFFAOYSA-N
MW472.43 g/mol
LogP4.73
Rot. Bonds3

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

4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (PubChem CID 134372959) has the molecular formula C24H15F3N8 and a molecular weight of 472.43 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-fluoropyridin-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-fluoropyridin-2-amine
PubChem CID134372959
Molecular FormulaC24H15F3N8
Molecular Weight472.43 g/mol
Exact Mass472.14
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34)
InChIKeySBVBUGSOYHJGGD-UHFFFAOYSA-N
XLogP4.73
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.73
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]-3-fluoropyridin-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-fluoropyridin-2-amine (CID 134372959) is 4-[3-(5,8-difluoroquinolin-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-(5,8-difluoroquinolin-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-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine is Cc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12.
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-fluoropyridin-2-amine?
The InChIKey is SBVBUGSOYHJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34).
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]-3-fluoropyridin-2-amine?
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine has a molecular weight of 472.43 g/mol, XLogP of 4.73, 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]-3-fluoropyridin-2-amine is sourced from PubChem (CID 134372959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).