[2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate

C66H54Cl2F4N10O7 — CID 170345046

About [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate

[2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate (PubChem CID 170345046) has the molecular formula C66H54Cl2F4N10O7 and a molecular weight of 1246.12 g/mol. Its IUPAC name is [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170345046
• Molecular Formula: C66H54Cl2F4N10O7
• Molecular Weight: 1246.12 g/mol
• Exact Mass: 1244.35
• IUPAC Name: [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
• SMILES: CNC(=O)c1cc(Cl)c(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8ccc(-c9cccc(OCc%10cnc(C(=O)NC)cc%10Cl)n9)cc8F)n(CC8(CF)CC8)c7c6)cc5n4CC4(CF)CC4)c(F)c3)n2)cn1
• InChI: InChI=1S/C66H54Cl2F4N10O7/c1-73-61(83)53-27-45(67)43(29-75-53)31-87-59-7-3-5-49(79-59)39-11-9-37(47(71)21-39)25-57-77-51-15-13-41(23-55(51)81(57)35-65(33-69)17-18-65)63(85)89-64(86)42-14-16-52-56(24-42)82(36-66(34-70)19-20-66)58(78-52)26-38-10-12-40(22-48(38)72)50-6-4-8-60(80-50)88-32-44-30-76-54(28-46(44)68)62(84)74-2/h3-16,21-24,27-30H,17-20,25-26,31-36H2,1-2H3,(H,73,83)(H,74,84)
• InChIKey: ODXHVRAUGXLVSW-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 207.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.12
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate (CID 170345046) is [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate is CNC(=O)c1cc(Cl)c(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8ccc(-c9cccc(OCc%10cnc(C(=O)NC)cc%10Cl)n9)cc8F)n(CC8(CF)CC8)c7c6)cc5n4CC4(CF)CC4)c(F)c3)n2)cn1.

What is the InChIKey of [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is ODXHVRAUGXLVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54Cl2F4N10O7/c1-73-61(83)53-27-45(67)43(29-75-53)31-87-59-7-3-5-49(79-59)39-11-9-37(47(71)21-39)25-57-77-51-15-13-41(23-55(51)81(57)35-65(33-69)17-18-65)63(85)89-64(86)42-14-16-52-56(24-42)82(36-66(34-70)19-20-66)58(78-52)26-38-10-12-40(22-48(38)72)50-6-4-8-60(80-50)88-32-44-30-76-54(28-46(44)68)62(84)74-2/h3-16,21-24,27-30H,17-20,25-26,31-36H2,1-2H3,(H,73,83)(H,74,84).

What are the key properties of [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

[2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1246.12 g/mol, XLogP of 12.44, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170345046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).