About 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea
1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea (PubChem CID 66995496) has the molecular formula C30H33FN6O2Si
and a molecular weight of 556.72 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea.
Molecular Properties
| Compound Name | 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea |
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| PubChem CID | 66995496 |
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| Molecular Formula | C30H33FN6O2Si |
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| Molecular Weight | 556.72 g/mol |
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| Exact Mass | 556.24 |
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| IUPAC Name | 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea |
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| SMILES | Cn1cc(-c2nn(COCC[Si](C)(C)C)c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1 |
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| InChI | InChI=1S/C30H33FN6O2Si/c1-36-19-23(18-32-36)29-27-13-10-22(16-28(27)37(35-29)20-39-14-15-40(2,3)4)21-8-11-25(12-9-21)33-30(38)34-26-7-5-6-24(31)17-26/h5-13,16-19H,14-15,20H2,1-4H3,(H2,33,34,38) |
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| InChIKey | QGCFUZDSOKRZAF-UHFFFAOYSA-N |
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| XLogP | 7.20 |
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| TPSA | 86.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.72 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 2 |
| 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 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea (CID 66995496) is 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea is Cn1cc(-c2nn(COCC[Si](C)(C)C)c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
The InChIKey is QGCFUZDSOKRZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2Si/c1-36-19-23(18-32-36)29-27-13-10-22(16-28(27)37(35-29)20-39-14-15-40(2,3)4)21-8-11-25(12-9-21)33-30(38)34-26-7-5-6-24(31)17-26/h5-13,16-19H,14-15,20H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea has a molecular weight of 556.72 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea is sourced from PubChem (CID 66995496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).