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

C37H27F3N4O5 — CID 166088180

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

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088180) has the molecular formula C37H27F3N4O5 and a molecular weight of 664.64 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088180
• Molecular Formula: C37H27F3N4O5
• Molecular Weight: 664.64 g/mol
• Exact Mass: 664.19
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1ncc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(F)c2)o1
• InChI: InChI=1S/C37H27F3N4O5/c1-21-41-18-26(49-21)9-6-22-5-7-24(29(38)13-22)20-48-36-4-2-3-32(43-36)28-17-30(39)25(14-31(28)40)16-35-42-33-10-8-23(37(45)46)15-34(33)44(35)19-27-11-12-47-27/h2-5,7-8,10,13-15,17-18,27H,11-12,16,19-20H2,1H3,(H,45,46)/t27-/m0/s1
• InChIKey: BQRUWRCXJQQKGW-MHZLTWQESA-N
• XLogP: 6.87
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	6.87
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-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088180) is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1ncc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(F)c2)o1.

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

The InChIKey is BQRUWRCXJQQKGW-MHZLTWQESA-N. The full InChI is InChI=1S/C37H27F3N4O5/c1-21-41-18-26(49-21)9-6-22-5-7-24(29(38)13-22)20-48-36-4-2-3-32(43-36)28-17-30(39)25(14-31(28)40)16-35-42-33-10-8-23(37(45)46)15-34(33)44(35)19-27-11-12-47-27/h2-5,7-8,10,13-15,17-18,27H,11-12,16,19-20H2,1H3,(H,45,46)/t27-/m0/s1.

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

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 664.64 g/mol, XLogP of 6.87, 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-(2-methyl-1,3-oxazol-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).