About 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 59198208) has the molecular formula C25H32F4N4OSi
and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 59198208 |
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| Molecular Formula | C25H32F4N4OSi |
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| Molecular Weight | 508.64 g/mol |
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| Exact Mass | 508.23 |
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| IUPAC Name | 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)ccnc21 |
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| InChI | InChI=1S/C25H32F4N4OSi/c1-35(2,3)15-14-34-18-33-17-21(25(27,28)29)23-22(8-9-30-24(23)33)32-12-10-31(11-13-32)16-19-4-6-20(26)7-5-19/h4-9,17H,10-16,18H2,1-3H3 |
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| InChIKey | YEYSOZMKSZTNBW-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 33.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.64 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| 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-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 59198208) is 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)ccnc21.
What is the InChIKey of 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is YEYSOZMKSZTNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N4OSi/c1-35(2,3)15-14-34-18-33-17-21(25(27,28)29)23-22(8-9-30-24(23)33)32-12-10-31(11-13-32)16-19-4-6-20(26)7-5-19/h4-9,17H,10-16,18H2,1-3H3.
What are the key properties of 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 508.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 59198208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).