methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C40H31FN4O4 — CID 161220378

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 161220378) has the molecular formula C40H31FN4O4 and a molecular weight of 650.71 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 161220378
• Molecular Formula: C40H31FN4O4
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.23
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2C#Cc2ccccc2)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C40H31FN4O4/c1-47-20-19-45-37-23-32(40(46)48-2)17-18-36(37)43-38(45)24-30-15-16-31(22-29(30)13-11-27-7-4-3-5-8-27)35-9-6-10-39(44-35)49-26-33-14-12-28(25-42)21-34(33)41/h3-10,12,14-18,21-23H,19-20,24,26H2,1-2H3
• InChIKey: OPCAUOHDIUEHCP-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 99.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 161220378) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2C#Cc2ccccc2)nc2ccc(C(=O)OC)cc21.

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

The InChIKey is OPCAUOHDIUEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN4O4/c1-47-20-19-45-37-23-32(40(46)48-2)17-18-36(37)43-38(45)24-30-15-16-31(22-29(30)13-11-27-7-4-3-5-8-27)35-9-6-10-39(44-35)49-26-33-14-12-28(25-42)21-34(33)41/h3-10,12,14-18,21-23H,19-20,24,26H2,1-2H3.

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

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 650.71 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 161220378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).