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

C35H28F3N7O5 — CID 166087566

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

2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087566) has the molecular formula C35H28F3N7O5 and a molecular weight of 683.65 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]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-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087566
• Molecular Formula: C35H28F3N7O5
• Molecular Weight: 683.65 g/mol
• Exact Mass: 683.21
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(-c6cn(C7COC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H28F3N7O5/c36-25-11-24(27(38)8-20(25)10-33-40-29-5-4-19(35(46)47)9-32(29)44(33)14-23-6-7-49-23)28-2-1-3-34(41-28)50-16-21-13-39-30(12-26(21)37)31-15-45(43-42-31)22-17-48-18-22/h1-5,8-9,11-13,15,22-23H,6-7,10,14,16-18H2,(H,46,47)/t23-/m0/s1
• InChIKey: DYJZVRARRZWFEH-QHCPKHFHSA-N
• XLogP: 5.40
• TPSA: 139.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]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-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087566) is 2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]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-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]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-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(-c6cn(C7COC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is DYJZVRARRZWFEH-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H28F3N7O5/c36-25-11-24(27(38)8-20(25)10-33-40-29-5-4-19(35(46)47)9-32(29)44(33)14-23-6-7-49-23)28-2-1-3-34(41-28)50-16-21-13-39-30(12-26(21)37)31-15-45(43-42-31)22-17-48-18-22/h1-5,8-9,11-13,15,22-23H,6-7,10,14,16-18H2,(H,46,47)/t23-/m0/s1.

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

2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 683.65 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[4-fluoro-6-[1-(oxetan-3-yl)triazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).