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

C31H34FN5O5SSi — CID 67110155

IUPAC[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C(O)c3cccnc3F)c3c(c2)nc(-c2ccccn2)n3COCC[Si](C)(C)C)cn1
InChIInChI=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)36-31(25-10-6-7-13-33-25)37(28)20-41-15-16-44(2,3)4/h6-14,17-19,29,38H,5,15-16,20H2,1-4H3
InChIKeyZWPYTURYZRZYJV-UHFFFAOYSA-N
MW635.79 g/mol
LogP6.01
Rot. Bonds12

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

[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol (PubChem CID 67110155) 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-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol.

Molecular Properties

Compound Name[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
PubChem CID67110155
Molecular FormulaC31H34FN5O5SSi
Molecular Weight635.79 g/mol
Exact Mass635.20
IUPAC Name[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C(O)c3cccnc3F)c3c(c2)nc(-c2ccccn2)n3COCC[Si](C)(C)C)cn1
InChIInChI=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)36-31(25-10-6-7-13-33-25)37(28)20-41-15-16-44(2,3)4/h6-14,17-19,29,38H,5,15-16,20H2,1-4H3
InChIKeyZWPYTURYZRZYJV-UHFFFAOYSA-N
XLogP6.01
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?
The IUPAC name of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol (CID 67110155) is [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(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-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?
The canonical SMILES for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol is CCS(=O)(=O)c1ccc(Oc2cc(C(O)c3cccnc3F)c3c(c2)nc(-c2ccccn2)n3COCC[Si](C)(C)C)cn1.
What is the InChIKey of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?
The InChIKey is ZWPYTURYZRZYJV-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)36-31(25-10-6-7-13-33-25)37(28)20-41-15-16-44(2,3)4/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-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol?
[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-3-(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-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol is sourced from PubChem (CID 67110155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).