About 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (PubChem CID 123549155) has the molecular formula C24H24ClFN4O3Si
and a molecular weight of 499.02 g/mol. Its IUPAC name is 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid |
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| PubChem CID | 123549155 |
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| Molecular Formula | C24H24ClFN4O3Si |
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| Molecular Weight | 499.02 g/mol |
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| Exact Mass | 498.13 |
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| IUPAC Name | 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid |
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| SMILES | C[Si](C)(C)CCOCn1cc(-c2ccc(F)cc2)c2c(Cl)c(-c3cncc(C(=O)O)n3)cnc21 |
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| InChI | InChI=1S/C24H24ClFN4O3Si/c1-34(2,3)9-8-33-14-30-13-18(15-4-6-16(26)7-5-15)21-22(25)17(10-28-23(21)30)19-11-27-12-20(29-19)24(31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H,31,32) |
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| InChIKey | BWTCDGCUUJVLJN-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 90.13 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.02 |
| LogP ≤ 5 | 5.96 |
| 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 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (CID 123549155) is 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is C[Si](C)(C)CCOCn1cc(-c2ccc(F)cc2)c2c(Cl)c(-c3cncc(C(=O)O)n3)cnc21.
What is the InChIKey of 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
The InChIKey is BWTCDGCUUJVLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3Si/c1-34(2,3)9-8-33-14-30-13-18(15-4-6-16(26)7-5-15)21-22(25)17(10-28-23(21)30)19-11-27-12-20(29-19)24(31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H,31,32).
What are the key properties of 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?
6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid has a molecular weight of 499.02 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 123549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).