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

C64H48Cl2F6N6O9 — CID 170323154

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

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 170323154) has the molecular formula C64H48Cl2F6N6O9 and a molecular weight of 1230.01 g/mol. Its IUPAC name is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 170323154
• Molecular Formula: C64H48Cl2F6N6O9
• Molecular Weight: 1230.01 g/mol
• Exact Mass: 1228.28
• IUPAC Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate
• SMILES: CO[C@H]1COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n([C@@H]5COC[C@@H]5OC)c4c3)cc21
• InChI: InChI=1S/C64H48Cl2F6N6O9/c1-81-57-31-83-29-55(57)77-53-19-33(11-15-51(53)73-59(77)21-37-17-47(71)41(25-45(37)69)49-5-3-7-61(75-49)85-27-35-9-13-39(65)23-43(35)67)63(79)87-64(80)34-12-16-52-54(20-34)78(56-30-84-32-58(56)82-2)60(74-52)22-38-18-48(72)42(26-46(38)70)50-6-4-8-62(76-50)86-28-36-10-14-40(66)24-44(36)68/h3-20,23-26,55-58H,21-22,27-32H2,1-2H3/t55-,56-,57+,58+/m1/s1
• InChIKey: BFEXNNWWKPGGKI-ZBHPTHKISA-N
• XLogP: 13.16
• TPSA: 160.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.01
LogP ≤ 5	13.16
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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate (CID 170323154) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate.

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

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

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

The InChIKey is BFEXNNWWKPGGKI-ZBHPTHKISA-N. The full InChI is InChI=1S/C64H48Cl2F6N6O9/c1-81-57-31-83-29-55(57)77-53-19-33(11-15-51(53)73-59(77)21-37-17-47(71)41(25-45(37)69)49-5-3-7-61(75-49)85-27-35-9-13-39(65)23-43(35)67)63(79)87-64(80)34-12-16-52-54(20-34)78(56-30-84-32-58(56)82-2)60(74-52)22-38-18-48(72)42(26-46(38)70)50-6-4-8-62(76-50)86-28-36-10-14-40(66)24-44(36)68/h3-20,23-26,55-58H,21-22,27-32H2,1-2H3/t55-,56-,57+,58+/m1/s1.

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

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 1230.01 g/mol, XLogP of 13.16, 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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170323154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).