2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine

C29H17BrFN7O2 — CID 53230612

IUPAC2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]c2c1
InChIInChI=1S/C29H17BrFN7O2/c30-19-2-8-23-17(12-19)11-18(14-32-23)27-29(33-21-5-3-20(31)4-6-21)37-15-16(1-10-26(37)36-27)28-34-24-9-7-22(38(39)40)13-25(24)35-28/h1-15,33H,(H,34,35)
InChIKeyWYRZOPDYJSTXKI-UHFFFAOYSA-N
MW594.40 g/mol
LogP7.65
Rot. Bonds5

About 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine

2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine (PubChem CID 53230612) has the molecular formula C29H17BrFN7O2 and a molecular weight of 594.40 g/mol. Its IUPAC name is 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound Name2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine
PubChem CID53230612
Molecular FormulaC29H17BrFN7O2
Molecular Weight594.40 g/mol
Exact Mass593.06
IUPAC Name2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]c2c1
InChIInChI=1S/C29H17BrFN7O2/c30-19-2-8-23-17(12-19)11-18(14-32-23)27-29(33-21-5-3-20(31)4-6-21)37-15-16(1-10-26(37)36-27)28-34-24-9-7-22(38(39)40)13-25(24)35-28/h1-15,33H,(H,34,35)
InChIKeyWYRZOPDYJSTXKI-UHFFFAOYSA-N
XLogP7.65
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.40
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine?
The IUPAC name of 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine (CID 53230612) is 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine is O=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]c2c1.
What is the InChIKey of 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine?
The InChIKey is WYRZOPDYJSTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrFN7O2/c30-19-2-8-23-17(12-19)11-18(14-32-23)27-29(33-21-5-3-20(31)4-6-21)37-15-16(1-10-26(37)36-27)28-34-24-9-7-22(38(39)40)13-25(24)35-28/h1-15,33H,(H,34,35).
What are the key properties of 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine?
2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine has a molecular weight of 594.40 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromoquinolin-3-yl)-N-(4-fluorophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 53230612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).