methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate

C34H27F3N4O3 — CID 157359206

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate (PubChem CID 157359206) has the molecular formula C34H27F3N4O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 157359206
• Molecular Formula: C34H27F3N4O3
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.20
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate
• SMILES: COC(=O)c1cccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c12
• InChI: InChI=1S/C34H27F3N4O3/c1-43-33(42)25-4-2-6-29-32(25)41(20-34(19-35)12-13-34)30(39-29)16-22-10-11-23(15-27(22)37)28-5-3-7-31(40-28)44-18-24-9-8-21(17-38)14-26(24)36/h2-11,14-15H,12-13,16,18-20H2,1H3
• InChIKey: KSEUUBFZBYVKMJ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate (CID 157359206) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate is COC(=O)c1cccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c12.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is KSEUUBFZBYVKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O3/c1-43-33(42)25-4-2-6-29-32(25)41(20-34(19-35)12-13-34)30(39-29)16-22-10-11-23(15-27(22)37)28-5-3-7-31(40-28)44-18-24-9-8-21(17-38)14-26(24)36/h2-11,14-15H,12-13,16,18-20H2,1H3.

What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate?

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 596.61 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 157359206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).