[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol

C33H36FN3O5SSi — CID 57433570

IUPAC[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2C(O)c2ccccc2F)cc1
InChIInChI=1S/C33H36FN3O5SSi/c1-5-43(39,40)24-15-13-23(14-16-24)42-31-21-29-30(20-26(31)32(38)25-10-6-7-11-27(25)34)37(22-41-18-19-44(2,3)4)33(36-29)28-12-8-9-17-35-28/h6-17,20-21,32,38H,5,18-19,22H2,1-4H3
InChIKeyLFUFFAQDHMCXAK-UHFFFAOYSA-N
MW633.82 g/mol
LogP7.22
Rot. Bonds12

About [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol

[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol (PubChem CID 57433570) has the molecular formula C33H36FN3O5SSi and a molecular weight of 633.82 g/mol. Its IUPAC name is [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol.

Molecular Properties

Compound Name[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
PubChem CID57433570
Molecular FormulaC33H36FN3O5SSi
Molecular Weight633.82 g/mol
Exact Mass633.21
IUPAC Name[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2C(O)c2ccccc2F)cc1
InChIInChI=1S/C33H36FN3O5SSi/c1-5-43(39,40)24-15-13-23(14-16-24)42-31-21-29-30(20-26(31)32(38)25-10-6-7-11-27(25)34)37(22-41-18-19-44(2,3)4)33(36-29)28-12-8-9-17-35-28/h6-17,20-21,32,38H,5,18-19,22H2,1-4H3
InChIKeyLFUFFAQDHMCXAK-UHFFFAOYSA-N
XLogP7.22
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
The IUPAC name of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol (CID 57433570) is [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol.
What is the SMILES notation for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
The canonical SMILES for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2C(O)c2ccccc2F)cc1.
What is the InChIKey of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
The InChIKey is LFUFFAQDHMCXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O5SSi/c1-5-43(39,40)24-15-13-23(14-16-24)42-31-21-29-30(20-26(31)32(38)25-10-6-7-11-27(25)34)37(22-41-18-19-44(2,3)4)33(36-29)28-12-8-9-17-35-28/h6-17,20-21,32,38H,5,18-19,22H2,1-4H3.
What are the key properties of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol has a molecular weight of 633.82 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol is sourced from PubChem (CID 57433570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).