About 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 69201902) has the molecular formula C27H36FN5OSi
and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 69201902 |
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| Molecular Formula | C27H36FN5OSi |
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| Molecular Weight | 493.70 g/mol |
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| Exact Mass | 493.27 |
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| IUPAC Name | 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(F)nc4)nn(COCC[Si](C)(C)C)c2-3)CC1 |
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| InChI | InChI=1S/C27H36FN5OSi/c1-31-9-11-32(12-10-31)18-20-5-7-23-22(15-20)16-24-26(21-6-8-25(28)29-17-21)30-33(27(23)24)19-34-13-14-35(2,3)4/h5-8,15,17H,9-14,16,18-19H2,1-4H3 |
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| InChIKey | PLUKTWAZEBHARW-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 46.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.70 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 69201902) is 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(F)nc4)nn(COCC[Si](C)(C)C)c2-3)CC1.
What is the InChIKey of 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is PLUKTWAZEBHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5OSi/c1-31-9-11-32(12-10-31)18-20-5-7-23-22(15-20)16-24-26(21-6-8-25(28)29-17-21)30-33(27(23)24)19-34-13-14-35(2,3)4/h5-8,15,17H,9-14,16,18-19H2,1-4H3.
What are the key properties of 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 493.70 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-fluoro-3-pyridinyl)-6-[(4-methylpiperazin-1-yl)methyl]-4H-indeno[2,1-d]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 69201902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).