2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H26F3N7O5 — CID 166524252

About 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166524252) has the molecular formula C30H26F3N7O5 and a molecular weight of 621.58 g/mol. Its IUPAC name is 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166524252
• Molecular Formula: C30H26F3N7O5
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.19
• IUPAC Name: 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(OC(F)F)c1
• InChI: InChI=1S/C30H26F3N7O5/c31-22-11-20(29(41)42)12-23-28(22)37-26(40(23)14-21-6-9-43-21)15-39-8-7-38(17-35-39)25-2-1-3-27(36-25)44-16-19-5-4-18(13-34)10-24(19)45-30(32)33/h1-5,10-12,17,21,30H,6-9,14-16H2,(H,41,42)/t21-/m0/s1
• InChIKey: AAOVHYUXFRDTEK-NRFANRHFSA-N
• XLogP: 4.38
• TPSA: 138.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166524252) is 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(OC(F)F)c1.

What is the InChIKey of 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is AAOVHYUXFRDTEK-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26F3N7O5/c31-22-11-20(29(41)42)12-23-28(22)37-26(40(23)14-21-6-9-43-21)15-39-8-7-38(17-35-39)25-2-1-3-27(36-25)44-16-19-5-4-18(13-34)10-24(19)45-30(32)33/h1-5,10-12,17,21,30H,6-9,14-16H2,(H,41,42)/t21-/m0/s1.

What are the key properties of 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 621.58 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166524252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).