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

C66H50Cl2F8N10O7 — CID 170345140

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

[2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate (PubChem CID 170345140) has the molecular formula C66H50Cl2F8N10O7 and a molecular weight of 1318.08 g/mol. Its IUPAC name is [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]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]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170345140
• Molecular Formula: C66H50Cl2F8N10O7
• Molecular Weight: 1318.08 g/mol
• Exact Mass: 1316.31
• IUPAC Name: [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
• SMILES: CNC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8c(F)cc(-c9cccc(OCc%10cnc(C(=O)NC)cc%10Cl)n9)c(F)c8F)n(CC8(CF)CC8)c7c6)cc5n4CC4(CF)CC4)c(F)c3F)n2)cn1
• InChI: InChI=1S/C66H50Cl2F8N10O7/c1-77-61(87)49-23-41(67)35(25-79-49)27-91-55-7-3-5-45(83-55)39-19-43(71)37(57(73)59(39)75)21-53-81-47-11-9-33(17-51(47)85(53)31-65(29-69)13-14-65)63(89)93-64(90)34-10-12-48-52(18-34)86(32-66(30-70)15-16-66)54(82-48)22-38-44(72)20-40(60(76)58(38)74)46-6-4-8-56(84-46)92-28-36-26-80-50(24-42(36)68)62(88)78-2/h3-12,17-20,23-26H,13-16,21-22,27-32H2,1-2H3,(H,77,87)(H,78,88)
• InChIKey: GGUUBZGIQNWJTB-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 207.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.08
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]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]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate (CID 170345140) is [2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]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]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]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]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate is CNC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8c(F)cc(-c9cccc(OCc%10cnc(C(=O)NC)cc%10Cl)n9)c(F)c8F)n(CC8(CF)CC8)c7c6)cc5n4CC4(CF)CC4)c(F)c3F)n2)cn1.

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

The InChIKey is GGUUBZGIQNWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50Cl2F8N10O7/c1-77-61(87)49-23-41(67)35(25-79-49)27-91-55-7-3-5-45(83-55)39-19-43(71)37(57(73)59(39)75)21-53-81-47-11-9-33(17-51(47)85(53)31-65(29-69)13-14-65)63(89)93-64(90)34-10-12-48-52(18-34)86(32-66(30-70)15-16-66)54(82-48)22-38-44(72)20-40(60(76)58(38)74)46-6-4-8-56(84-46)92-28-36-26-80-50(24-42(36)68)62(88)78-2/h3-12,17-20,23-26H,13-16,21-22,27-32H2,1-2H3,(H,77,87)(H,78,88).

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

[2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1318.08 g/mol, XLogP of 13.00, 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]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170345140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).