About 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 134545992) has the molecular formula C20H29BrN4O3S2
and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
Molecular Properties
| Compound Name | 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane |
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| PubChem CID | 134545992 |
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| Molecular Formula | C20H29BrN4O3S2 |
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| Molecular Weight | 517.52 g/mol |
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| Exact Mass | 516.09 |
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| IUPAC Name | 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane |
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| SMILES | CC(C)CS(=O)(=O)n1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21 |
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| InChI | InChI=1S/C20H29BrN4O3S2/c1-15(2)13-30(26,27)25-12-18(17-8-20(21)22-10-19(17)25)16-9-23-24(11-16)14-28-6-7-29(3,4)5/h8-12,15H,6-7,13-14H2,1-5H3 |
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| InChIKey | JDQIFGQDZQNMRT-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 79.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 517.52 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 134545992) is 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CC(C)CS(=O)(=O)n1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21.
What is the InChIKey of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is JDQIFGQDZQNMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O3S2/c1-15(2)13-30(26,27)25-12-18(17-8-20(21)22-10-19(17)25)16-9-23-24(11-16)14-28-6-7-29(3,4)5/h8-12,15H,6-7,13-14H2,1-5H3.
What are the key properties of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 517.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 134545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).