About [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 166474627) has the molecular formula C21H22F5N3O4SSi
and a molecular weight of 535.57 g/mol. Its IUPAC name is [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate |
|---|
| PubChem CID | 166474627 |
|---|
| Molecular Formula | C21H22F5N3O4SSi |
|---|
| Molecular Weight | 535.57 g/mol |
|---|
| Exact Mass | 535.10 |
|---|
| IUPAC Name | [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate |
|---|
| SMILES | C[Si](C)(C)CCOCn1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)c1-c1ccccn1 |
|---|
| InChI | InChI=1S/C21H22F5N3O4SSi/c1-35(2,3)11-10-32-13-29-20(16-6-4-5-9-27-16)15(12-28-29)14-7-8-17(19(23)18(14)22)33-34(30,31)21(24,25)26/h4-9,12H,10-11,13H2,1-3H3 |
|---|
| InChIKey | JSFOQXQTZUJBBY-UHFFFAOYSA-N |
|---|
| XLogP | 5.43 |
|---|
| TPSA | 83.31 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.57 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate 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 [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate (CID 166474627) is [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate is C[Si](C)(C)CCOCn1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2F)c1-c1ccccn1.
What is the InChIKey of [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is JSFOQXQTZUJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O4SSi/c1-35(2,3)11-10-32-13-29-20(16-6-4-5-9-27-16)15(12-28-29)14-7-8-17(19(23)18(14)22)33-34(30,31)21(24,25)26/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 535.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166474627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).