[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate

C76H60F6N12O7 — CID 170345096

About [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate (PubChem CID 170345096) has the molecular formula C76H60F6N12O7 and a molecular weight of 1367.38 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate
• PubChem CID: 170345096
• Molecular Formula: C76H60F6N12O7
• Molecular Weight: 1367.38 g/mol
• Exact Mass: 1366.46
• IUPAC Name: [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate
• SMILES: Cn1nncc1C#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8cc(F)c(-c9cccc(OCc%10ccc(C#Cc%11cnnn%11C)cc%10F)n9)cc8F)n(C8COCC8(C)C)c7c6)cc5n4C4COCC4(C)C)cc3F)n2)c(F)c1
• InChI: InChI=1S/C76H60F6N12O7/c1-75(2)41-97-39-67(75)93-65-29-45(19-23-63(65)85-69(93)31-49-27-59(81)53(33-57(49)79)61-9-7-11-71(87-61)99-37-47-17-13-43(25-55(47)77)15-21-51-35-83-89-91(51)5)73(95)101-74(96)46-20-24-64-66(30-46)94(68-40-98-42-76(68,3)4)70(86-64)32-50-28-60(82)54(34-58(50)80)62-10-8-12-72(88-62)100-38-48-18-14-44(26-56(48)78)16-22-52-36-84-90-92(52)6/h7-14,17-20,23-30,33-36,67-68H,31-32,37-42H2,1-6H3
• InChIKey: IIHAACBRHOMLOT-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 203.13 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.38
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate (CID 170345096) is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate is Cn1nncc1C#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8cc(F)c(-c9cccc(OCc%10ccc(C#Cc%11cnnn%11C)cc%10F)n9)cc8F)n(C8COCC8(C)C)c7c6)cc5n4C4COCC4(C)C)cc3F)n2)c(F)c1.

What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate?

The InChIKey is IIHAACBRHOMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H60F6N12O7/c1-75(2)41-97-39-67(75)93-65-29-45(19-23-63(65)85-69(93)31-49-27-59(81)53(33-57(49)79)61-9-7-11-71(87-61)99-37-47-17-13-43(25-55(47)77)15-21-51-35-83-89-91(51)5)73(95)101-74(96)46-20-24-64-66(30-46)94(68-40-98-42-76(68,3)4)70(86-64)32-50-28-60(82)54(34-58(50)80)62-10-8-12-72(88-62)100-38-48-18-14-44(26-56(48)78)16-22-52-36-84-90-92(52)6/h7-14,17-20,23-30,33-36,67-68H,31-32,37-42H2,1-6H3.

What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate?

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate has a molecular weight of 1367.38 g/mol, XLogP of 12.93, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).