About 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol
3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol (PubChem CID 69350425) has the molecular formula C31H39FN4O2Si
and a molecular weight of 546.76 g/mol. Its IUPAC name is 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol.
Molecular Properties
| Compound Name | 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol |
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| PubChem CID | 69350425 |
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| Molecular Formula | C31H39FN4O2Si |
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| Molecular Weight | 546.76 g/mol |
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| Exact Mass | 546.28 |
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| IUPAC Name | 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol |
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| SMILES | CCC(O)(CC)c1ccc(-c2cc(-c3cn(COCC[Si](C)(C)C)nc3-c3cccc(C)n3)ccc2F)nc1 |
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| InChI | InChI=1S/C31H39FN4O2Si/c1-7-31(37,8-2)24-13-15-28(33-19-24)25-18-23(12-14-27(25)32)26-20-36(21-38-16-17-39(4,5)6)35-30(26)29-11-9-10-22(3)34-29/h9-15,18-20,37H,7-8,16-17,21H2,1-6H3 |
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| InChIKey | VFOGMHJDMMVJSK-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 73.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.76 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol?
The IUPAC name of 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol (CID 69350425) is 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol.
What is the SMILES notation for 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol?
The canonical SMILES for 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2cc(-c3cn(COCC[Si](C)(C)C)nc3-c3cccc(C)n3)ccc2F)nc1.
What is the InChIKey of 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol?
The InChIKey is VFOGMHJDMMVJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O2Si/c1-7-31(37,8-2)24-13-15-28(33-19-24)25-18-23(12-14-27(25)32)26-20-36(21-38-16-17-39(4,5)6)35-30(26)29-11-9-10-22(3)34-29/h9-15,18-20,37H,7-8,16-17,21H2,1-6H3.
What are the key properties of 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol?
3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol has a molecular weight of 546.76 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol is sourced from PubChem (CID 69350425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).