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

C66H44F10N8O7 — CID 170322976

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

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 170322976) has the molecular formula C66H44F10N8O7 and a molecular weight of 1251.11 g/mol. Its IUPAC name is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)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-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 170322976
• Molecular Formula: C66H44F10N8O7
• Molecular Weight: 1251.11 g/mol
• Exact Mass: 1250.32
• IUPAC Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]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([C@H]8COC[C@H]8C(F)F)c7c6)cc5n4[C@H]4COC[C@H]4C(F)F)cc3F)n2)c(F)c1
• InChI: InChI=1S/C66H44F10N8O7/c67-45-15-33(25-77)7-9-37(45)27-89-61-5-1-3-51(81-61)41-23-47(69)39(17-49(41)71)21-59-79-53-13-11-35(19-55(53)83(59)57-31-87-29-43(57)63(73)74)65(85)91-66(86)36-12-14-54-56(20-36)84(58-32-88-30-44(58)64(75)76)60(80-54)22-40-18-50(72)42(24-48(40)70)52-4-2-6-62(82-52)90-28-38-10-8-34(26-78)16-46(38)68/h1-20,23-24,43-44,57-58,63-64H,21-22,27-32H2/t43-,44-,57+,58+/m1/s1
• InChIKey: XYQMFYGPIXKWIM-MFRIASEYSA-N
• XLogP: 13.33
• TPSA: 189.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.11
LogP ≤ 5	13.33
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-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)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-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate (CID 170322976) is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)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-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)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-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]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([C@H]8COC[C@H]8C(F)F)c7c6)cc5n4[C@H]4COC[C@H]4C(F)F)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-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate?

The InChIKey is XYQMFYGPIXKWIM-MFRIASEYSA-N. The full InChI is InChI=1S/C66H44F10N8O7/c67-45-15-33(25-77)7-9-37(45)27-89-61-5-1-3-51(81-61)41-23-47(69)39(17-49(41)71)21-59-79-53-13-11-35(19-55(53)83(59)57-31-87-29-43(57)63(73)74)65(85)91-66(86)36-12-14-54-56(20-36)84(58-32-88-30-44(58)64(75)76)60(80-54)22-40-18-50(72)42(24-48(40)70)52-4-2-6-62(82-52)90-28-38-10-8-34(26-78)16-46(38)68/h1-20,23-24,43-44,57-58,63-64H,21-22,27-32H2/t43-,44-,57+,58+/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-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate?

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 1251.11 g/mol, XLogP of 13.33, 18 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-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).