About tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 171839893) has the molecular formula C28H40FN5O3Si
and a molecular weight of 541.74 g/mol. Its IUPAC name is tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate |
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| PubChem CID | 171839893 |
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| Molecular Formula | C28H40FN5O3Si |
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| Molecular Weight | 541.74 g/mol |
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| Exact Mass | 541.29 |
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| IUPAC Name | tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3nn(COCC[Si](C)(C)C)c4ccccc34)c(F)cn2)CC1 |
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| InChI | InChI=1S/C28H40FN5O3Si/c1-28(2,3)37-27(35)33-13-11-20(12-14-33)31-25-17-22(23(29)18-30-25)26-21-9-7-8-10-24(21)34(32-26)19-36-15-16-38(4,5)6/h7-10,17-18,20H,11-16,19H2,1-6H3,(H,30,31) |
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| InChIKey | VYSVHTPGYCNYPQ-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 81.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.74 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 1 |
| 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 tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 171839893) is tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3nn(COCC[Si](C)(C)C)c4ccccc34)c(F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is VYSVHTPGYCNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN5O3Si/c1-28(2,3)37-27(35)33-13-11-20(12-14-33)31-25-17-22(23(29)18-30-25)26-21-9-7-8-10-24(21)34(32-26)19-36-15-16-38(4,5)6/h7-10,17-18,20H,11-16,19H2,1-6H3,(H,30,31).
What are the key properties of tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 541.74 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-fluoro-4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).