About 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 69350662) has the molecular formula C30H36FN5O2Si
and a molecular weight of 545.74 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 69350662 |
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| Molecular Formula | C30H36FN5O2Si |
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| Molecular Weight | 545.74 g/mol |
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| Exact Mass | 545.26 |
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| IUPAC Name | 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | Cc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCOCC4)nc3)c2)n1 |
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| InChI | InChI=1S/C30H36FN5O2Si/c1-22-6-5-7-28(33-22)30-26(20-36(34-30)21-38-16-17-39(2,3)4)23-8-10-27(31)25(18-23)24-9-11-29(32-19-24)35-12-14-37-15-13-35/h5-11,18-20H,12-17,21H2,1-4H3 |
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| InChIKey | XJQUFVVFSVKQOV-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 65.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 545.74 |
| LogP ≤ 5 | 6.27 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 69350662) is 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCOCC4)nc3)c2)n1.
What is the InChIKey of 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XJQUFVVFSVKQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2Si/c1-22-6-5-7-28(33-22)30-26(20-36(34-30)21-38-16-17-39(2,3)4)23-8-10-27(31)25(18-23)24-9-11-29(32-19-24)35-12-14-37-15-13-35/h5-11,18-20H,12-17,21H2,1-4H3.
What are the key properties of 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 545.74 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-fluoro-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 69350662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).