About 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 69350562) has the molecular formula C30H34FN3O3SSi
and a molecular weight of 563.77 g/mol. Its IUPAC name is 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 69350562 |
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| Molecular Formula | C30H34FN3O3SSi |
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| Molecular Weight | 563.77 g/mol |
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| Exact Mass | 563.21 |
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| IUPAC Name | 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1cc(-c2ccc(F)c(-c3ccc(S(C)(=O)=O)cc3)c2)c(-c2cccc(C3CC3)n2)n1 |
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| InChI | InChI=1S/C30H34FN3O3SSi/c1-38(35,36)24-13-10-21(11-14-24)25-18-23(12-15-27(25)31)26-19-34(20-37-16-17-39(2,3)4)33-30(26)29-7-5-6-28(32-29)22-8-9-22/h5-7,10-15,18-19,22H,8-9,16-17,20H2,1-4H3 |
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| InChIKey | BFKBPIYWSOIIIM-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 74.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 563.77 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 0 |
| 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 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 69350562) is 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2ccc(F)c(-c3ccc(S(C)(=O)=O)cc3)c2)c(-c2cccc(C3CC3)n2)n1.
What is the InChIKey of 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is BFKBPIYWSOIIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3SSi/c1-38(35,36)24-13-10-21(11-14-24)25-18-23(12-15-27(25)31)26-19-34(20-37-16-17-39(2,3)4)33-30(26)29-7-5-6-28(32-29)22-8-9-22/h5-7,10-15,18-19,22H,8-9,16-17,20H2,1-4H3.
What are the key properties of 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 563.77 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 69350562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).