methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate

C35H28F4N4O3 — CID 161458875

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate (PubChem CID 161458875) has the molecular formula C35H28F4N4O3 and a molecular weight of 628.63 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 161458875
• Molecular Formula: C35H28F4N4O3
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.21
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(C(F)F)CCC3)c2c1
• InChI: InChI=1S/C35H28F4N4O3/c1-45-33(44)24-10-11-29-30(16-24)43(20-35(34(38)39)12-3-13-35)31(41-29)17-22-8-9-23(15-27(22)37)28-4-2-5-32(42-28)46-19-25-7-6-21(18-40)14-26(25)36/h2,4-11,14-16,34H,3,12-13,17,19-20H2,1H3
• InChIKey: XSWYKUJICABGSL-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	7.64
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-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate (CID 161458875) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(C(F)F)CCC3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is XSWYKUJICABGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F4N4O3/c1-45-33(44)24-10-11-29-30(16-24)43(20-35(34(38)39)12-3-13-35)31(41-29)17-22-8-9-23(15-27(22)37)28-4-2-5-32(42-28)46-19-25-7-6-21(18-40)14-26(25)36/h2,4-11,14-16,34H,3,12-13,17,19-20H2,1H3.

What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 628.63 g/mol, XLogP of 7.64, 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-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 161458875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).