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

C27H22ClFN8 — CID 134372962

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine
SMILESCCCc1nc2c(-c3n[nH]c(C)n3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C27H22ClFN8/c1-3-4-23-34-25-17(27-33-14(2)35-36-27)11-16(15-7-9-31-22(30)13-15)12-21(25)37(23)20-8-10-32-26-18(28)5-6-19(29)24(20)26/h5-13H,3-4H2,1-2H3,(H2,30,31)(H,33,35,36)
InChIKeyXCUMUGIRTGTDKY-UHFFFAOYSA-N
MW512.98 g/mol
LogP6.06
Rot. Bonds5

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine (PubChem CID 134372962) has the molecular formula C27H22ClFN8 and a molecular weight of 512.98 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine
PubChem CID134372962
Molecular FormulaC27H22ClFN8
Molecular Weight512.98 g/mol
Exact Mass512.16
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine
SMILESCCCc1nc2c(-c3n[nH]c(C)n3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C27H22ClFN8/c1-3-4-23-34-25-17(27-33-14(2)35-36-27)11-16(15-7-9-31-22(30)13-15)12-21(25)37(23)20-8-10-32-26-18(28)5-6-19(29)24(20)26/h5-13H,3-4H2,1-2H3,(H2,30,31)(H,33,35,36)
InChIKeyXCUMUGIRTGTDKY-UHFFFAOYSA-N
XLogP6.06
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine (CID 134372962) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine is CCCc1nc2c(-c3n[nH]c(C)n3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine?
The InChIKey is XCUMUGIRTGTDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8/c1-3-4-23-34-25-17(27-33-14(2)35-36-27)11-16(15-7-9-31-22(30)13-15)12-21(25)37(23)20-8-10-32-26-18(28)5-6-19(29)24(20)26/h5-13H,3-4H2,1-2H3,(H2,30,31)(H,33,35,36).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine has a molecular weight of 512.98 g/mol, XLogP of 6.06, 5 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)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 134372962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).