2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C39H29F3N4O5 — CID 175524715

About 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524715) has the molecular formula C39H29F3N4O5 and a molecular weight of 690.68 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524715
• Molecular Formula: C39H29F3N4O5
• Molecular Weight: 690.68 g/mol
• Exact Mass: 690.21
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cn1ccc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)c(F)c2)cc1=O
• InChI: InChI=1S/C39H29F3N4O5/c1-45-13-11-24(16-38(45)47)6-5-23-7-8-26(30(40)15-23)22-51-37-4-2-3-33(44-37)29-20-31(41)27(17-32(29)42)19-36-43-34-10-9-25(39(48)49)18-35(34)46(36)21-28-12-14-50-28/h2-4,7-11,13,15-18,20,28H,12,14,19,21-22H2,1H3,(H,48,49)
• InChIKey: FSDPYBMZNAZBCL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 108.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.68
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
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 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524715) is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1ccc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)c(F)c2)cc1=O.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is FSDPYBMZNAZBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N4O5/c1-45-13-11-24(16-38(45)47)6-5-23-7-8-26(30(40)15-23)22-51-37-4-2-3-33(44-37)29-20-31(41)27(17-32(29)42)19-36-43-34-10-9-25(39(48)49)18-35(34)46(36)21-28-12-14-50-28/h2-4,7-11,13,15-18,20,28H,12,14,19,21-22H2,1H3,(H,48,49).

What are the key properties of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 690.68 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).