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

C70H54F6N10O9 — CID 170322811

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

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 170322811) has the molecular formula C70H54F6N10O9 and a molecular weight of 1293.25 g/mol. Its IUPAC name is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 170322811
• Molecular Formula: C70H54F6N10O9
• Molecular Weight: 1293.25 g/mol
• Exact Mass: 1292.40
• IUPAC Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate
• SMILES: CN(C)C(=O)[C@@H]1COC[C@@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C#N)cc7F)n6)cc5F)n([C@H]5COC[C@H]5C(=O)N(C)C)c4c3)cc21
• InChI: InChI=1S/C70H54F6N10O9/c1-83(2)67(87)47-33-91-35-61(47)85-59-23-39(15-17-57(59)79-63(85)25-43-21-53(75)45(27-51(43)73)55-7-5-9-65(81-55)93-31-41-13-11-37(29-77)19-49(41)71)69(89)95-70(90)40-16-18-58-60(24-40)86(62-36-92-34-48(62)68(88)84(3)4)64(80-58)26-44-22-54(76)46(28-52(44)74)56-8-6-10-66(82-56)94-32-42-14-12-38(30-78)20-50(42)72/h5-24,27-28,47-48,61-62H,25-26,31-36H2,1-4H3/t47-,48-,61+,62+/m1/s1
• InChIKey: VBKJPJSLIGLLDP-LSFAMTIFSA-N
• XLogP: 10.98
• TPSA: 229.91 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.25
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate (CID 170322811) is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate.

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

The canonical SMILES for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate is CN(C)C(=O)[C@@H]1COC[C@@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C#N)cc7F)n6)cc5F)n([C@H]5COC[C@H]5C(=O)N(C)C)c4c3)cc21.

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

The InChIKey is VBKJPJSLIGLLDP-LSFAMTIFSA-N. The full InChI is InChI=1S/C70H54F6N10O9/c1-83(2)67(87)47-33-91-35-61(47)85-59-23-39(15-17-57(59)79-63(85)25-43-21-53(75)45(27-51(43)73)55-7-5-9-65(81-55)93-31-41-13-11-37(29-77)19-49(41)71)69(89)95-70(90)40-16-18-58-60(24-40)86(62-36-92-34-48(62)68(88)84(3)4)64(80-58)26-44-22-54(76)46(28-52(44)74)56-8-6-10-66(82-56)94-32-42-14-12-38(30-78)20-50(42)72/h5-24,27-28,47-48,61-62H,25-26,31-36H2,1-4H3/t47-,48-,61+,62+/m1/s1.

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

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 1293.25 g/mol, XLogP of 10.98, 18 rotatable bonds, 0 hydrogen bond donors, and 17 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-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(dimethylcarbamoyl)oxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170322811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).