About 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 66990170) has the molecular formula C21H33BrN4O3Si
and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid |
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| PubChem CID | 66990170 |
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| Molecular Formula | C21H33BrN4O3Si |
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| Molecular Weight | 497.51 g/mol |
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| Exact Mass | 496.15 |
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| IUPAC Name | 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid |
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| SMILES | CC(C)(C)C1CCC(c2nc3ncc(Br)cc3n2COCC[Si](C)(C)C)N1C(=O)O |
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| InChI | InChI=1S/C21H33BrN4O3Si/c1-21(2,3)17-8-7-15(26(17)20(27)28)19-24-18-16(11-14(22)12-23-18)25(19)13-29-9-10-30(4,5)6/h11-12,15,17H,7-10,13H2,1-6H3,(H,27,28) |
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| InChIKey | RGXFUPCBQVHRIK-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 497.51 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid (CID 66990170) is 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1CCC(c2nc3ncc(Br)cc3n2COCC[Si](C)(C)C)N1C(=O)O.
What is the InChIKey of 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is RGXFUPCBQVHRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4O3Si/c1-21(2,3)17-8-7-15(26(17)20(27)28)19-24-18-16(11-14(22)12-23-18)25(19)13-29-9-10-30(4,5)6/h11-12,15,17H,7-10,13H2,1-6H3,(H,27,28).
What are the key properties of 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 497.51 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66990170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).