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

C64H46Cl2F8N6O9 — CID 170323109

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

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 170323109) has the molecular formula C64H46Cl2F8N6O9 and a molecular weight of 1265.99 g/mol. Its IUPAC name is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 170323109
• Molecular Formula: C64H46Cl2F8N6O9
• Molecular Weight: 1265.99 g/mol
• Exact Mass: 1264.26
• IUPAC Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-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(-c3ccc(F)c(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7ccc(Cl)cc7F)n6)cc5F)n([C@@H]5COC[C@@H]5OC)c4c3)cc21
• InChI: InChI=1S/C64H46Cl2F8N6O9/c1-83-57-29-85-27-55(57)79-53-17-31(5-11-51(53)75-59(79)19-35-15-47(73)39(23-45(35)71)49-13-9-41(67)61(77-49)87-25-33-3-7-37(65)21-43(33)69)63(81)89-64(82)32-6-12-52-54(18-32)80(56-28-86-30-58(56)84-2)60(76-52)20-36-16-48(74)40(24-46(36)72)50-14-10-42(68)62(78-50)88-26-34-4-8-38(66)22-44(34)70/h3-18,21-24,55-58H,19-20,25-30H2,1-2H3/t55-,56-,57+,58+/m1/s1
• InChIKey: LJTLOGYPJQVOBH-ZBHPTHKISA-N
• XLogP: 13.44
• TPSA: 160.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.99
LogP ≤ 5	13.44
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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate (CID 170323109) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-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(-c3ccc(F)c(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6ccc(F)c(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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate?

The InChIKey is LJTLOGYPJQVOBH-ZBHPTHKISA-N. The full InChI is InChI=1S/C64H46Cl2F8N6O9/c1-83-57-29-85-27-55(57)79-53-17-31(5-11-51(53)75-59(79)19-35-15-47(73)39(23-45(35)71)49-13-9-41(67)61(77-49)87-25-33-3-7-37(65)21-43(33)69)63(81)89-64(82)32-6-12-52-54(18-32)80(56-28-86-30-58(56)84-2)60(76-52)20-36-16-48(74)40(24-46(36)72)50-14-10-42(68)62(78-50)88-26-34-4-8-38(66)22-44(34)70/h3-18,21-24,55-58H,19-20,25-30H2,1-2H3/t55-,56-,57+,58+/m1/s1.

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

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 1265.99 g/mol, XLogP of 13.44, 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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170323109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).