About 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 164573023) has the molecular formula C23H26ClFN4O3SSi
and a molecular weight of 521.09 g/mol. Its IUPAC name is 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 164573023 |
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| Molecular Formula | C23H26ClFN4O3SSi |
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| Molecular Weight | 521.09 g/mol |
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| Exact Mass | 520.12 |
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| IUPAC Name | 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | Cc1ccc(S(=O)(=O)n2c(-c3cn(COCC[Si](C)(C)C)nc3F)cc3c(Cl)ccnc32)cc1 |
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| InChI | InChI=1S/C23H26ClFN4O3SSi/c1-16-5-7-17(8-6-16)33(30,31)29-21(13-18-20(24)9-10-26-23(18)29)19-14-28(27-22(19)25)15-32-11-12-34(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3 |
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| InChIKey | GCXUSSDPSFMYMW-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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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 | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.09 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 164573023) is 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1ccc(S(=O)(=O)n2c(-c3cn(COCC[Si](C)(C)C)nc3F)cc3c(Cl)ccnc32)cc1.
What is the InChIKey of 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GCXUSSDPSFMYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3SSi/c1-16-5-7-17(8-6-16)33(30,31)29-21(13-18-20(24)9-10-26-23(18)29)19-14-28(27-22(19)25)15-32-11-12-34(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3.
What are the key properties of 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 521.09 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 164573023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).