About 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391724) has the molecular formula C24H25ClFN3O3Si
and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid |
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| PubChem CID | 165391724 |
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| Molecular Formula | C24H25ClFN3O3Si |
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| Molecular Weight | 486.02 g/mol |
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| Exact Mass | 485.13 |
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| IUPAC Name | 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid |
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| SMILES | C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(Cl)cc1F |
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| InChI | InChI=1S/C24H25ClFN3O3Si/c1-33(2,3)11-10-32-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(24(30)31)22(29)18-5-4-15(25)12-20(18)26/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31) |
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| InChIKey | MEPTYRDJIHMKNS-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 80.14 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 | 486.02 |
| LogP ≤ 5 | 6.50 |
| 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-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391724) is 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is MEPTYRDJIHMKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3Si/c1-33(2,3)11-10-32-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(24(30)31)22(29)18-5-4-15(25)12-20(18)26/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 486.02 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).