methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C32H25F3IN3O4 — CID 175524420

About methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175524420) has the molecular formula C32H25F3IN3O4 and a molecular weight of 699.47 g/mol. Its IUPAC name is methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175524420
• Molecular Formula: C32H25F3IN3O4
• Molecular Weight: 699.47 g/mol
• Exact Mass: 699.08
• IUPAC Name: methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(I)cc5F)n4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H25F3IN3O4/c1-41-32(40)18-6-8-28-29(12-18)39(16-22-9-10-42-22)30(37-28)13-20-11-26(35)23(15-25(20)34)27-3-2-4-31(38-27)43-17-19-5-7-21(36)14-24(19)33/h2-8,11-12,14-15,22H,9-10,13,16-17H2,1H3
• InChIKey: UEUYLHVKEBKZDN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.47
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175524420) is methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(I)cc5F)n4)cc3F)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is UEUYLHVKEBKZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3IN3O4/c1-41-32(40)18-6-8-28-29(12-18)39(16-22-9-10-42-22)30(37-28)13-20-11-26(35)23(15-25(20)34)27-3-2-4-31(38-27)43-17-19-5-7-21(36)14-24(19)33/h2-8,11-12,14-15,22H,9-10,13,16-17H2,1H3.

What are the key properties of methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 699.47 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175524420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).