[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate

C72H56F6N8O7 — CID 170322949

About [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 170322949) has the molecular formula C72H56F6N8O7 and a molecular weight of 1259.28 g/mol. Its IUPAC name is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate
• PubChem CID: 170322949
• Molecular Formula: C72H56F6N8O7
• Molecular Weight: 1259.28 g/mol
• Exact Mass: 1258.42
• IUPAC Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8cc(F)c(-c9cccc(OCc%10ccc(C#N)cc%10F)n9)cc8F)n(CC8(C9CC9)CCCO8)c7c6)cc5n4CC4(C5CC5)CCCO4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C72H56F6N8O7/c73-53-25-41(35-79)9-11-45(53)37-89-67-7-1-5-59(83-67)51-33-55(75)47(27-57(51)77)31-65-81-61-19-13-43(29-63(61)85(65)39-71(49-15-16-49)21-3-23-91-71)69(87)93-70(88)44-14-20-62-64(30-44)86(40-72(50-17-18-50)22-4-24-92-72)66(82-62)32-48-28-58(78)52(34-56(48)76)60-6-2-8-68(84-60)90-38-46-12-10-42(36-80)26-54(46)74/h1-2,5-14,19-20,25-30,33-34,49-50H,3-4,15-18,21-24,31-32,37-40H2
• InChIKey: VZBMETPXCLIYBL-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 189.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.28
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate (CID 170322949) is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8cc(F)c(-c9cccc(OCc%10ccc(C#N)cc%10F)n9)cc8F)n(CC8(C9CC9)CCCO8)c7c6)cc5n4CC4(C5CC5)CCCO4)cc3F)n2)c(F)c1.

What is the InChIKey of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate?

The InChIKey is VZBMETPXCLIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56F6N8O7/c73-53-25-41(35-79)9-11-45(53)37-89-67-7-1-5-59(83-67)51-33-55(75)47(27-57(51)77)31-65-81-61-19-13-43(29-63(61)85(65)39-71(49-15-16-49)21-3-23-91-71)69(87)93-70(88)44-14-20-62-64(30-44)86(40-72(50-17-18-50)22-4-24-92-72)66(82-62)32-48-28-58(78)52(34-56(48)76)60-6-2-8-68(84-60)90-38-46-12-10-42(36-80)26-54(46)74/h1-2,5-14,19-20,25-30,33-34,49-50H,3-4,15-18,21-24,31-32,37-40H2.

What are the key properties of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate?

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 1259.28 g/mol, XLogP of 14.34, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-cyclopropyloxolan-2-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170322949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).