About 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146667051) has the molecular formula C27H25ClFN7O2
and a molecular weight of 534.00 g/mol. Its IUPAC name is 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile |
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| PubChem CID | 146667051 |
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| Molecular Formula | C27H25ClFN7O2 |
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| Molecular Weight | 534.00 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile |
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| SMILES | CCOc1cc(-c2ccc(N3CCN(C(=O)CCc4cc(F)cc(Cl)n4)CC3)nc2)c2c(C#N)cnn2c1 |
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| InChI | InChI=1S/C27H25ClFN7O2/c1-2-38-22-13-23(27-19(14-30)16-32-36(27)17-22)18-3-5-25(31-15-18)34-7-9-35(10-8-34)26(37)6-4-21-11-20(29)12-24(28)33-21/h3,5,11-13,15-17H,2,4,6-10H2,1H3 |
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| InChIKey | LLZBRMYBAJWEIU-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 99.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.00 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146667051) is 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)CCc4cc(F)cc(Cl)n4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is LLZBRMYBAJWEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-2-38-22-13-23(27-19(14-30)16-32-36(27)17-22)18-3-5-25(31-15-18)34-7-9-35(10-8-34)26(37)6-4-21-11-20(29)12-24(28)33-21/h3,5,11-13,15-17H,2,4,6-10H2,1H3.
What are the key properties of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 534.00 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146667051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).