3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one

C49H41Cl2F3N10O3 — CID 123783574

About 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 123783574) has the molecular formula C49H41Cl2F3N10O3 and a molecular weight of 945.83 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 123783574
• Molecular Formula: C49H41Cl2F3N10O3
• Molecular Weight: 945.83 g/mol
• Exact Mass: 944.27
• IUPAC Name: 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one
• SMILES: O=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc(OCC(CF)CCn2c(Cn3c(=O)n(-c4ccc(F)cc4)c4ccncc43)nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C49H41Cl2F3N10O3/c50-32-3-13-40-38(23-32)57-46(59(40)21-2-1-18-52)28-61-45-27-56-20-16-43(45)64(49(61)66)36-9-11-37(12-10-36)67-30-31(25-53)17-22-60-41-14-4-33(51)24-39(41)58-47(60)29-62-44-26-55-19-15-42(44)63(48(62)65)35-7-5-34(54)6-8-35/h3-16,19-20,23-24,26-27,31H,1-2,17-18,21-22,25,28-30H2
• InChIKey: CCDZJGVZJMSNMJ-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 124.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.83
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one (CID 123783574) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc(OCC(CF)CCn2c(Cn3c(=O)n(-c4ccc(F)cc4)c4ccncc43)nc3cc(Cl)ccc32)cc1.

What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is CCDZJGVZJMSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41Cl2F3N10O3/c50-32-3-13-40-38(23-32)57-46(59(40)21-2-1-18-52)28-61-45-27-56-20-16-43(45)64(49(61)66)36-9-11-37(12-10-36)67-30-31(25-53)17-22-60-41-14-4-33(51)24-39(41)58-47(60)29-62-44-26-55-19-15-42(44)63(48(62)65)35-7-5-34(54)6-8-35/h3-16,19-20,23-24,26-27,31H,1-2,17-18,21-22,25,28-30H2.

What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one?

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 945.83 g/mol, XLogP of 9.73, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[[1-(4-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-2-(fluoromethyl)butoxy]phenyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 123783574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).