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

C37H31F3N6O5 — CID 166088184

About 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]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-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088184) has the molecular formula C37H31F3N6O5 and a molecular weight of 696.69 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]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-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088184
• Molecular Formula: C37H31F3N6O5
• Molecular Weight: 696.69 g/mol
• Exact Mass: 696.23
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(-c6cn([C@H]7CCOC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C37H31F3N6O5/c38-28-12-21(33-18-46(44-43-33)25-8-10-49-20-25)4-5-23(28)19-51-36-3-1-2-31(42-36)27-16-29(39)24(13-30(27)40)15-35-41-32-7-6-22(37(47)48)14-34(32)45(35)17-26-9-11-50-26/h1-7,12-14,16,18,25-26H,8-11,15,17,19-20H2,(H,47,48)/t25-,26-/m0/s1
• InChIKey: CNPRRNGRCQLHBD-UIOOFZCWSA-N
• XLogP: 6.39
• TPSA: 126.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]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-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088184) is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]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-[1-[(3S)-oxolan-3-yl]triazol-4-yl]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-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(-c6cn([C@H]7CCOC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is CNPRRNGRCQLHBD-UIOOFZCWSA-N. The full InChI is InChI=1S/C37H31F3N6O5/c38-28-12-21(33-18-46(44-43-33)25-8-10-49-20-25)4-5-23(28)19-51-36-3-1-2-31(42-36)27-16-29(39)24(13-30(27)40)15-35-41-32-7-6-22(37(47)48)14-34(32)45(35)17-26-9-11-50-26/h1-7,12-14,16,18,25-26H,8-11,15,17,19-20H2,(H,47,48)/t25-,26-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]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-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 696.69 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).