[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

C66H48Cl2F10N6O7 — CID 170323152

About [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 170323152) has the molecular formula C66H48Cl2F10N6O7 and a molecular weight of 1298.03 g/mol. Its IUPAC name is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
• PubChem CID: 170323152
• Molecular Formula: C66H48Cl2F10N6O7
• Molecular Weight: 1298.03 g/mol
• Exact Mass: 1296.28
• IUPAC Name: [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
• SMILES: CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(Cl)cc4F)n3)cc2F)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7ccc(Cl)cc7F)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21
• InChI: InChI=1S/C66H48Cl2F10N6O7/c1-65(2)29-87-27-55(65)83-53-17-35(15-49(77)59(53)81-57(83)19-33-13-47(75)39(23-45(33)73)51-11-9-41(69)61(79-51)89-25-31-5-7-37(67)21-43(31)71)63(85)91-64(86)36-16-50(78)60-54(18-36)84(56-28-88-30-66(56,3)4)58(82-60)20-34-14-48(76)40(24-46(34)74)52-12-10-42(70)62(80-52)90-26-32-6-8-38(68)22-44(32)72/h5-18,21-24,55-56H,19-20,25-30H2,1-4H3
• InChIKey: RPEVHMBECLYTJY-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 141.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.03
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (CID 170323152) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-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-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(Cl)cc4F)n3)cc2F)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7ccc(Cl)cc7F)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21.

What is the InChIKey of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The InChIKey is RPEVHMBECLYTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48Cl2F10N6O7/c1-65(2)29-87-27-55(65)83-53-17-35(15-49(77)59(53)81-57(83)19-33-13-47(75)39(23-45(33)73)51-11-9-41(69)61(79-51)89-25-31-5-7-37(67)21-43(31)71)63(85)91-64(86)36-16-50(78)60-54(18-36)84(56-28-88-30-66(56,3)4)58(82-60)20-34-14-48(76)40(24-46(34)74)52-12-10-42(70)62(80-52)90-26-32-6-8-38(68)22-44(32)72/h5-18,21-24,55-56H,19-20,25-30H2,1-4H3.

What are the key properties of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 1298.03 g/mol, XLogP of 15.74, 16 rotatable bonds, 0 hydrogen bond donors, and 13 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-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 170323152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).