About 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 58431364) has the molecular formula C22H28FN5OSi
and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.
Molecular Properties
| Compound Name | 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile |
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| PubChem CID | 58431364 |
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| Molecular Formula | C22H28FN5OSi |
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| Molecular Weight | 425.58 g/mol |
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| Exact Mass | 425.20 |
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| IUPAC Name | 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile |
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| SMILES | C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)c(F)cnc21 |
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| InChI | InChI=1S/C22H28FN5OSi/c1-30(2,3)12-11-29-16-27-10-5-18-20(19(23)14-25-21(18)27)17-13-26-28(15-17)22(8-9-24)6-4-7-22/h5,10,13-15H,4,6-8,11-12,16H2,1-3H3 |
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| InChIKey | MLQXRFJNXKVPOG-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 68.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 425.58 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 58431364) is 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)c(F)cnc21.
What is the InChIKey of 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is MLQXRFJNXKVPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OSi/c1-30(2,3)12-11-29-16-27-10-5-18-20(19(23)14-25-21(18)27)17-13-26-28(15-17)22(8-9-24)6-4-7-22/h5,10,13-15H,4,6-8,11-12,16H2,1-3H3.
What are the key properties of 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 425.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 58431364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).