About 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 165391795) has the molecular formula C25H29FN4O2Si
and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
Molecular Properties
| Compound Name | 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide |
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| PubChem CID | 165391795 |
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| Molecular Formula | C25H29FN4O2Si |
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| Molecular Weight | 464.62 g/mol |
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| Exact Mass | 464.20 |
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| IUPAC Name | 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide |
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| SMILES | Cc1cccc(-c2c(C(N)=O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F |
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| InChI | InChI=1S/C25H29FN4O2Si/c1-16-6-5-7-19(22(16)26)23-20(24(27)31)14-21(30(23)15-32-12-13-33(2,3)4)17-8-10-28-25-18(17)9-11-29-25/h5-11,14H,12-13,15H2,1-4H3,(H2,27,31)(H,28,29) |
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| InChIKey | QOTBFUJXGCTMIW-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 85.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 464.62 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 165391795) is 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is Cc1cccc(-c2c(C(N)=O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The InChIKey is QOTBFUJXGCTMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2Si/c1-16-6-5-7-19(22(16)26)23-20(24(27)31)14-21(30(23)15-32-12-13-33(2,3)4)17-8-10-28-25-18(17)9-11-29-25/h5-11,14H,12-13,15H2,1-4H3,(H2,27,31)(H,28,29).
What are the key properties of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 165391795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).