About tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate
tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate (PubChem CID 140850947) has the molecular formula C31H43FN6O3Si
and a molecular weight of 594.81 g/mol. Its IUPAC name is tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate |
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| PubChem CID | 140850947 |
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| Molecular Formula | C31H43FN6O3Si |
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| Molecular Weight | 594.81 g/mol |
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| Exact Mass | 594.31 |
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| IUPAC Name | tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate |
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| SMILES | Cc1cc(C(C)N(C)C(=O)OC(C)(C)C)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(COCC[Si](C)(C)C)c2cn1 |
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| InChI | InChI=1S/C31H43FN6O3Si/c1-20-13-22(21(2)37(7)30(39)41-31(3,4)5)14-25(32)28(20)26-15-24-27(17-33-26)38(19-40-11-12-42(8,9)10)35-29(24)23-16-34-36(6)18-23/h13-18,21H,11-12,19H2,1-10H3 |
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| InChIKey | KNKMYJDWFKCQIE-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 87.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.81 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate (CID 140850947) is tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate is Cc1cc(C(C)N(C)C(=O)OC(C)(C)C)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(COCC[Si](C)(C)C)c2cn1.
What is the InChIKey of tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate?
The InChIKey is KNKMYJDWFKCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN6O3Si/c1-20-13-22(21(2)37(7)30(39)41-31(3,4)5)14-25(32)28(20)26-15-24-27(17-33-26)38(19-40-11-12-42(8,9)10)35-29(24)23-16-34-36(6)18-23/h13-18,21H,11-12,19H2,1-10H3.
What are the key properties of tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate has a molecular weight of 594.81 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 140850947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).