3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one

C48H38Cl2F2N12O2S — CID 123933919

About 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 123933919) has the molecular formula C48H38Cl2F2N12O2S and a molecular weight of 955.88 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 123933919
• Molecular Formula: C48H38Cl2F2N12O2S
• Molecular Weight: 955.88 g/mol
• Exact Mass: 954.23
• IUPAC Name: 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: O=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc2ncc(C(F)CCCn3c(Cn4c(=O)n(-c5nccs5)c5ccncc54)nc4cc(Cl)ccc43)cc2c1
• InChI: InChI=1S/C48H38Cl2F2N12O2S/c49-31-5-9-38-36(22-31)57-44(59(38)17-2-1-13-51)27-61-42-25-53-14-11-40(42)63(47(61)65)33-7-8-35-29(21-33)20-30(24-56-35)34(52)4-3-18-60-39-10-6-32(50)23-37(39)58-45(60)28-62-43-26-54-15-12-41(43)64(48(62)66)46-55-16-19-67-46/h5-12,14-16,19-26,34H,1-4,13,17-18,27-28H2
• InChIKey: CMFFVOLTLDPHQC-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 141.06 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.88
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one (CID 123933919) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc2ncc(C(F)CCCn3c(Cn4c(=O)n(-c5nccs5)c5ccncc54)nc4cc(Cl)ccc43)cc2c1.

What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is CMFFVOLTLDPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38Cl2F2N12O2S/c49-31-5-9-38-36(22-31)57-44(59(38)17-2-1-13-51)27-61-42-25-53-14-11-40(42)63(47(61)65)33-7-8-35-29(21-33)20-30(24-56-35)34(52)4-3-18-60-39-10-6-32(50)23-37(39)58-45(60)28-62-43-26-54-15-12-41(43)64(48(62)66)46-55-16-19-67-46/h5-12,14-16,19-26,34H,1-4,13,17-18,27-28H2.

What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one?

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 955.88 g/mol, XLogP of 10.04, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 123933919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).