About 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 71563159) has the molecular formula C20H21ClF4N2OSi
and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 71563159 |
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| Molecular Formula | C20H21ClF4N2OSi |
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| Molecular Weight | 444.93 g/mol |
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| Exact Mass | 444.10 |
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| IUPAC Name | 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1c(-c2ccc(F)cc2)cc2c(Cl)c(C(F)(F)F)cnc21 |
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| InChI | InChI=1S/C20H21ClF4N2OSi/c1-29(2,3)9-8-28-12-27-17(13-4-6-14(22)7-5-13)10-15-18(21)16(20(23,24)25)11-26-19(15)27/h4-7,10-11H,8-9,12H2,1-3H3 |
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| InChIKey | PPYIONYLRLIVMP-UHFFFAOYSA-N |
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| XLogP | 6.83 |
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| TPSA | 27.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.93 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 71563159) is 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c(-c2ccc(F)cc2)cc2c(Cl)c(C(F)(F)F)cnc21.
What is the InChIKey of 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is PPYIONYLRLIVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N2OSi/c1-29(2,3)9-8-28-12-27-17(13-4-6-14(22)7-5-13)10-15-18(21)16(20(23,24)25)11-26-19(15)27/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 444.93 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 71563159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).