About [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate
[3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate (PubChem CID 142494896) has the molecular formula C21H23F4N3O4Si
and a molecular weight of 485.51 g/mol. Its IUPAC name is [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate.
Molecular Properties
| Compound Name | [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate |
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| PubChem CID | 142494896 |
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| Molecular Formula | C21H23F4N3O4Si |
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| Molecular Weight | 485.51 g/mol |
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| Exact Mass | 485.14 |
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| IUPAC Name | [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate |
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| SMILES | C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3ccc(OC(N)=O)cc3F)ccnc21 |
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| InChI | InChI=1S/C21H23F4N3O4Si/c1-33(2,3)9-8-30-12-28-11-14(21(23,24)25)18-17(6-7-27-19(18)28)32-16-5-4-13(10-15(16)22)31-20(26)29/h4-7,10-11H,8-9,12H2,1-3H3,(H2,26,29) |
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| InChIKey | XQBOXEKBPWUKHO-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 88.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.51 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate?
The IUPAC name of [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate (CID 142494896) is [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate.
What is the SMILES notation for [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate?
The canonical SMILES for [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3ccc(OC(N)=O)cc3F)ccnc21.
What is the InChIKey of [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate?
The InChIKey is XQBOXEKBPWUKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O4Si/c1-33(2,3)9-8-30-12-28-11-14(21(23,24)25)18-17(6-7-27-19(18)28)32-16-5-4-13(10-15(16)22)31-20(26)29/h4-7,10-11H,8-9,12H2,1-3H3,(H2,26,29).
What are the key properties of [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate?
[3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate has a molecular weight of 485.51 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl] carbamate is sourced from PubChem (CID 142494896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).