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

C27H22ClFN8 — CID 134373019

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine
SMILESCc1nc(-c2cc(-c3ccnc(N)c3)cc3c2nc(C(C)C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C27H22ClFN8/c1-13(2)27-34-24-17(26-33-14(3)35-36-26)10-16(15-6-8-31-22(30)12-15)11-21(24)37(27)20-7-9-32-25-18(28)4-5-19(29)23(20)25/h4-13H,1-3H3,(H2,30,31)(H,33,35,36)
InChIKeyLWWCAQRNQLKRAH-UHFFFAOYSA-N
MW512.98 g/mol
LogP6.23
Rot. Bonds4

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine (PubChem CID 134373019) 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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine
PubChem CID134373019
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-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine
SMILESCc1nc(-c2cc(-c3ccnc(N)c3)cc3c2nc(C(C)C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1
InChIInChI=1S/C27H22ClFN8/c1-13(2)27-34-24-17(26-33-14(3)35-36-26)10-16(15-6-8-31-22(30)12-15)11-21(24)37(27)20-7-9-32-25-18(28)4-5-19(29)23(20)25/h4-13H,1-3H3,(H2,30,31)(H,33,35,36)
InChIKeyLWWCAQRNQLKRAH-UHFFFAOYSA-N
XLogP6.23
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine with MolForge

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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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine (CID 134373019) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine is Cc1nc(-c2cc(-c3ccnc(N)c3)cc3c2nc(C(C)C)n3-c2ccnc3c(Cl)ccc(F)c23)n[nH]1.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine?
The InChIKey is LWWCAQRNQLKRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8/c1-13(2)27-34-24-17(26-33-14(3)35-36-26)10-16(15-6-8-31-22(30)12-15)11-21(24)37(27)20-7-9-32-25-18(28)4-5-19(29)23(20)25/h4-13H,1-3H3,(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-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine has a molecular weight of 512.98 g/mol, XLogP of 6.23, 4 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-propan-2-ylbenzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 134373019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).