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

C25H18ClFN8 — CID 134372840

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESCc1nc(-c2cc(-c3ccnc(N)c3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C25H18ClFN8/c1-12-31-25(34-33-12)16-9-15(14-5-7-29-21(28)11-14)10-20-23(16)32-13(2)35(20)19-6-8-30-24-17(26)3-4-18(27)22(19)24/h3-11H,1-2H3,(H2,28,29)(H,31,33,34)
InChIKeyLNJPAJIYVRSWDQ-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.41
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]pyridin-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]pyridin-2-amine (PubChem CID 134372840) has the molecular formula C25H18ClFN8 and a molecular weight of 484.93 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]pyridin-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]pyridin-2-amine
PubChem CID134372840
Molecular FormulaC25H18ClFN8
Molecular Weight484.93 g/mol
Exact Mass484.13
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESCc1nc(-c2cc(-c3ccnc(N)c3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C25H18ClFN8/c1-12-31-25(34-33-12)16-9-15(14-5-7-29-21(28)11-14)10-20-23(16)32-13(2)35(20)19-6-8-30-24-17(26)3-4-18(27)22(19)24/h3-11H,1-2H3,(H2,28,29)(H,31,33,34)
InChIKeyLNJPAJIYVRSWDQ-UHFFFAOYSA-N
XLogP5.41
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.41
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]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyridin-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]pyridin-2-amine (CID 134372840) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridin-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]pyridin-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]pyridin-2-amine is Cc1nc(-c2cc(-c3ccnc(N)c3)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]pyridin-2-amine?
The InChIKey is LNJPAJIYVRSWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN8/c1-12-31-25(34-33-12)16-9-15(14-5-7-29-21(28)11-14)10-20-23(16)32-13(2)35(20)19-6-8-30-24-17(26)3-4-18(27)22(19)24/h3-11H,1-2H3,(H2,28,29)(H,31,33,34).
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]pyridin-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]pyridin-2-amine has a molecular weight of 484.93 g/mol, XLogP of 5.41, 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]pyridin-2-amine is sourced from PubChem (CID 134372840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).