About butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate
butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate (PubChem CID 175798043) has the molecular formula C27H36FN3O4Si
and a molecular weight of 513.69 g/mol. Its IUPAC name is butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate.
Molecular Properties
| Compound Name | butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate |
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| PubChem CID | 175798043 |
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| Molecular Formula | C27H36FN3O4Si |
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| Molecular Weight | 513.69 g/mol |
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| Exact Mass | 513.25 |
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| IUPAC Name | butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate |
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| SMILES | CCCCOC(=O)Nc1ccc(Oc2ccnc3c2c(C2CC2)cn3COCC[Si](C)(C)C)cc1F |
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| InChI | InChI=1S/C27H36FN3O4Si/c1-5-6-13-34-27(32)30-23-10-9-20(16-22(23)28)35-24-11-12-29-26-25(24)21(19-7-8-19)17-31(26)18-33-14-15-36(2,3)4/h9-12,16-17,19H,5-8,13-15,18H2,1-4H3,(H,30,32) |
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| InChIKey | AVXRGJXWMHYRGU-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 74.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.69 |
| LogP ≤ 5 | 7.51 |
| 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 butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate?
The IUPAC name of butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate (CID 175798043) is butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate.
What is the SMILES notation for butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate?
The canonical SMILES for butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate is CCCCOC(=O)Nc1ccc(Oc2ccnc3c2c(C2CC2)cn3COCC[Si](C)(C)C)cc1F.
What is the InChIKey of butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate?
The InChIKey is AVXRGJXWMHYRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4Si/c1-5-6-13-34-27(32)30-23-10-9-20(16-22(23)28)35-24-11-12-29-26-25(24)21(19-7-8-19)17-31(26)18-33-14-15-36(2,3)4/h9-12,16-17,19H,5-8,13-15,18H2,1-4H3,(H,30,32).
What are the key properties of butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate?
butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate has a molecular weight of 513.69 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-fluorophenyl]carbamate is sourced from PubChem (CID 175798043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).