N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide

C34H26BrN7O2 — CID 57255151

About N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide

N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide (PubChem CID 57255151) has the molecular formula C34H26BrN7O2 and a molecular weight of 644.53 g/mol. Its IUPAC name is N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide.

Molecular Properties

• Compound Name: N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide
• PubChem CID: 57255151
• Molecular Formula: C34H26BrN7O2
• Molecular Weight: 644.53 g/mol
• Exact Mass: 643.13
• IUPAC Name: N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide
• SMILES: Cn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(C(c1ccccn1)c1ccccn1)N(C=O)c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C34H26BrN7O2/c1-40-29(23-8-11-26(12-9-23)41-17-16-36-21-41)20-39-34(40)33(32(27-6-2-4-14-37-27)28-7-3-5-15-38-28)42(22-43)31-19-24-18-25(35)10-13-30(24)44-31/h2-22,32-33H,1H3
• InChIKey: XBWLIXATANJSGE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 94.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide?

The IUPAC name of N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide (CID 57255151) is N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide.

What is the SMILES notation for N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide?

The canonical SMILES for N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide is Cn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(C(c1ccccn1)c1ccccn1)N(C=O)c1cc2cc(Br)ccc2o1.

What is the InChIKey of N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide?

The InChIKey is XBWLIXATANJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrN7O2/c1-40-29(23-8-11-26(12-9-23)41-17-16-36-21-41)20-39-34(40)33(32(27-6-2-4-14-37-27)28-7-3-5-15-38-28)42(22-43)31-19-24-18-25(35)10-13-30(24)44-31/h2-22,32-33H,1H3.

What are the key properties of N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide?

N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide has a molecular weight of 644.53 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2,2-dipyridin-2-ylethyl]formamide is sourced from PubChem (CID 57255151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).