[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C62H40F10N8O7 — CID 170322970

About [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170322970) has the molecular formula C62H40F10N8O7 and a molecular weight of 1199.03 g/mol. Its IUPAC name is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170322970
• Molecular Formula: C62H40F10N8O7
• Molecular Weight: 1199.03 g/mol
• Exact Mass: 1198.29
• IUPAC Name: [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7ccc(C#N)cc7F)n6)cc5F)n(CCOC)c4c3F)c(F)c21
• InChI: InChI=1S/C62H40F10N8O7/c1-83-17-15-79-53(23-35-21-47(69)39(25-45(35)67)49-13-9-41(63)59(77-49)85-29-33-5-3-31(27-73)19-43(33)65)75-51-11-7-37(55(71)57(51)79)61(81)87-62(82)38-8-12-52-58(56(38)72)80(16-18-84-2)54(76-52)24-36-22-48(70)40(26-46(36)68)50-14-10-42(64)60(78-50)86-30-34-6-4-32(28-74)20-44(34)66/h3-14,19-22,25-26H,15-18,23-24,29-30H2,1-2H3
• InChIKey: QESVADHEQKXGID-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 189.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.03
LogP ≤ 5	12.27
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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170322970) is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7ccc(C#N)cc7F)n6)cc5F)n(CCOC)c4c3F)c(F)c21.

What is the InChIKey of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is QESVADHEQKXGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40F10N8O7/c1-83-17-15-79-53(23-35-21-47(69)39(25-45(35)67)49-13-9-41(63)59(77-49)85-29-33-5-3-31(27-73)19-43(33)65)75-51-11-7-37(55(71)57(51)79)61(81)87-62(82)38-8-12-52-58(56(38)72)80(16-18-84-2)54(76-52)24-36-22-48(70)40(26-46(36)68)50-14-10-42(64)60(78-50)86-30-34-6-4-32(28-74)20-44(34)66/h3-14,19-22,25-26H,15-18,23-24,29-30H2,1-2H3.

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

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1199.03 g/mol, XLogP of 12.27, 20 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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170322970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).