lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide

C140H114F7LiN16O21S — CID 158804306

About lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide

lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide (PubChem CID 158804306) has the molecular formula C140H114F7LiN16O21S and a molecular weight of 2528.54 g/mol. Its IUPAC name is lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide
• PubChem CID: 158804306
• Molecular Formula: C140H114F7LiN16O21S
• Molecular Weight: 2528.54 g/mol
• Exact Mass: 2526.81
• IUPAC Name: lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide
• SMILES: COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2O)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2OS(=O)(=O)C(F)(F)F)nc2ccc(C(=O)OC)cc21.[Li+].[OH-]
• InChI: InChI=1S/C38H31FN4O4.C37H29FN4O4.C33H26F4N4O7S.C32H27FN4O5.Li.H2O/c1-45-18-17-43-35-21-29(38(44)46-2)15-16-34(35)41-36(43)22-27-13-14-28(20-31(27)26-7-4-3-5-8-26)33-9-6-10-37(42-33)47-24-30-12-11-25(23-40)19-32(30)39;1-45-17-16-42-34-20-28(37(43)44)14-15-33(34)40-35(42)21-26-12-13-27(19-30(26)25-6-3-2-4-7-25)32-8-5-9-36(41-32)46-23-29-11-10-24(22-39)18-31(29)38;1-45-13-12-41-28-15-23(32(42)46-2)10-11-27(28)39-30(41)17-22-9-8-21(16-29(22)48-49(43,44)33(35,36)37)26-4-3-5-31(40-26)47-19-24-7-6-20(18-38)14-25(24)34;1-40-13-12-37-28-15-23(32(39)41-2)10-11-27(28)35-30(37)17-22-9-8-21(16-29(22)38)26-4-3-5-31(36-26)42-19-24-7-6-20(18-34)14-25(24)33;;/h3-16,19-21H,17-18,22,24H2,1-2H3;2-15,18-20H,16-17,21,23H2,1H3,(H,43,44);3-11,14-16H,12-13,17,19H2,1-2H3;3-11,14-16,38H,12-13,17,19H2,1-2H3;;1H2/q;;;;+1;/p-1
• InChIKey: ITWKKAQUWYEZQO-UHFFFAOYSA-M
• XLogP: 22.85
• TPSA: 501.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.54
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide?

The IUPAC name of lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide (CID 158804306) is lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide.

What is the SMILES notation for lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide?

The canonical SMILES for lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2O)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2OS(=O)(=O)C(F)(F)F)nc2ccc(C(=O)OC)cc21.[Li+].[OH-].

What is the InChIKey of lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide?

The InChIKey is ITWKKAQUWYEZQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H31FN4O4.C37H29FN4O4.C33H26F4N4O7S.C32H27FN4O5.Li.H2O/c1-45-18-17-43-35-21-29(38(44)46-2)15-16-34(35)41-36(43)22-27-13-14-28(20-31(27)26-7-4-3-5-8-26)33-9-6-10-37(42-33)47-24-30-12-11-25(23-40)19-32(30)39;1-45-17-16-42-34-20-28(37(43)44)14-15-33(34)40-35(42)21-26-12-13-27(19-30(26)25-6-3-2-4-7-25)32-8-5-9-36(41-32)46-23-29-11-10-24(22-39)18-31(29)38;1-45-13-12-41-28-15-23(32(42)46-2)10-11-27(28)39-30(41)17-22-9-8-21(16-29(22)48-49(43,44)33(35,36)37)26-4-3-5-31(40-26)47-19-24-7-6-20(18-38)14-25(24)34;1-40-13-12-37-28-15-23(32(39)41-2)10-11-27(28)35-30(37)17-22-9-8-21(16-29(22)38)26-4-3-5-31(36-26)42-19-24-7-6-20(18-34)14-25(24)33;;/h3-16,19-21H,17-18,22,24H2,1-2H3;2-15,18-20H,16-17,21,23H2,1H3,(H,43,44);3-11,14-16H,12-13,17,19H2,1-2H3;3-11,14-16,38H,12-13,17,19H2,1-2H3;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide?

lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide has a molecular weight of 2528.54 g/mol, XLogP of 22.85, 44 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethylsulfonyloxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;hydroxide is sourced from PubChem (CID 158804306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).