[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol

C31H34FN5O5SSi — CID 67110491

About [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol

[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol (PubChem CID 67110491) has the molecular formula C31H34FN5O5SSi and a molecular weight of 635.79 g/mol. Its IUPAC name is [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
• PubChem CID: 67110491
• Molecular Formula: C31H34FN5O5SSi
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.20
• IUPAC Name: [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
• SMILES: CCS(=O)(=O)c1ccc(Oc2cc(C(O)c3cccnc3F)c3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3c2)cn1
• InChI: InChI=1S/C31H34FN5O5SSi/c1-5-43(39,40)27-12-11-21(19-35-27)42-22-17-24(29(38)23-9-8-14-34-30(23)32)28-26(18-22)37(20-41-15-16-44(2,3)4)31(36-28)25-10-6-7-13-33-25/h6-14,17-19,29,38H,5,15-16,20H2,1-4H3
• InChIKey: RMIPACLLGOAYGD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 129.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?

The IUPAC name of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol (CID 67110491) is [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol.

What is the SMILES notation for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?

The canonical SMILES for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol is CCS(=O)(=O)c1ccc(Oc2cc(C(O)c3cccnc3F)c3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3c2)cn1.

What is the InChIKey of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?

The InChIKey is RMIPACLLGOAYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5SSi/c1-5-43(39,40)27-12-11-21(19-35-27)42-22-17-24(29(38)23-9-8-14-34-30(23)32)28-26(18-22)37(20-41-15-16-44(2,3)4)31(36-28)25-10-6-7-13-33-25/h6-14,17-19,29,38H,5,15-16,20H2,1-4H3.

What are the key properties of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?

[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol has a molecular weight of 635.79 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol is sourced from PubChem (CID 67110491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).