About 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile
3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile (PubChem CID 141466937) has the molecular formula C27H32N6O2Si
and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile.
Molecular Properties
| Compound Name | 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile |
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| PubChem CID | 141466937 |
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| Molecular Formula | C27H32N6O2Si |
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| Molecular Weight | 500.68 g/mol |
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| Exact Mass | 500.24 |
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| IUPAC Name | 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile |
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| SMILES | Cn1ccc(-c2cnc3c(n2)c(C(=O)c2ccc(NCCC#N)cc2)cn3COCC[Si](C)(C)C)c1 |
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| InChI | InChI=1S/C27H32N6O2Si/c1-32-13-10-21(17-32)24-16-30-27-25(31-24)23(18-33(27)19-35-14-15-36(2,3)4)26(34)20-6-8-22(9-7-20)29-12-5-11-28/h6-10,13,16-18,29H,5,12,14-15,19H2,1-4H3 |
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| InChIKey | QHFOVKYXHORINC-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 97.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 500.68 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 1 |
| 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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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?
The IUPAC name of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile (CID 141466937) is 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile.
What is the SMILES notation for 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?
The canonical SMILES for 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile is Cn1ccc(-c2cnc3c(n2)c(C(=O)c2ccc(NCCC#N)cc2)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?
The InChIKey is QHFOVKYXHORINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2Si/c1-32-13-10-21(17-32)24-16-30-27-25(31-24)23(18-33(27)19-35-14-15-36(2,3)4)26(34)20-6-8-22(9-7-20)29-12-5-11-28/h6-10,13,16-18,29H,5,12,14-15,19H2,1-4H3.
What are the key properties of 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile?
3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile has a molecular weight of 500.68 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile is sourced from PubChem (CID 141466937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).