[2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C64H46Cl2F6N8O7 — CID 170323207

About [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323207) has the molecular formula C64H46Cl2F6N8O7 and a molecular weight of 1224.01 g/mol. Its IUPAC name is [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170323207
• Molecular Formula: C64H46Cl2F6N8O7
• Molecular Weight: 1224.01 g/mol
• Exact Mass: 1222.28
• IUPAC Name: [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(C)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(C)c(-c6ccc(F)c(OCc7ccc(C#N)cc7F)n6)cc5Cl)n(CCOC)c4c3)cc21
• InChI: InChI=1S/C64H46Cl2F6N8O7/c1-33-17-39(45(65)27-43(33)53-11-9-47(67)61(75-53)85-31-37-7-5-35(29-73)19-49(37)69)25-57-77-59-51(71)21-41(23-55(59)79(57)13-15-83-3)63(81)87-64(82)42-22-52(72)60-56(24-42)80(14-16-84-4)58(78-60)26-40-18-34(2)44(28-46(40)66)54-12-10-48(68)62(76-54)86-32-38-8-6-36(30-74)20-50(38)70/h5-12,17-24,27-28H,13-16,25-26,31-32H2,1-4H3
• InChIKey: YLBHZIDJIYKERM-UHFFFAOYSA-N
• XLogP: 13.64
• 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	1224.01
LogP ≤ 5	13.64
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-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323207) is [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(C)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(C)c(-c6ccc(F)c(OCc7ccc(C#N)cc7F)n6)cc5Cl)n(CCOC)c4c3)cc21.

What is the InChIKey of [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is YLBHZIDJIYKERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46Cl2F6N8O7/c1-33-17-39(45(65)27-43(33)53-11-9-47(67)61(75-53)85-31-37-7-5-35(29-73)19-49(37)69)25-57-77-59-51(71)21-41(23-55(59)79(57)13-15-83-3)63(81)87-64(82)42-22-52(72)60-56(24-42)80(14-16-84-4)58(78-60)26-40-18-34(2)44(28-46(40)66)54-12-10-48(68)62(76-54)86-32-38-8-6-36(30-74)20-50(38)70/h5-12,17-24,27-28H,13-16,25-26,31-32H2,1-4H3.

What are the key properties of [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

[2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1224.01 g/mol, XLogP of 13.64, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).