About 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826287) has the molecular formula C22H25F3N6O4
and a molecular weight of 494.47 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile |
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| PubChem CID | 154826287 |
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| Molecular Formula | C22H25F3N6O4 |
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| Molecular Weight | 494.47 g/mol |
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| Exact Mass | 494.19 |
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| IUPAC Name | 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile |
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| SMILES | CC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F |
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| InChI | InChI=1S/C22H25F3N6O4/c1-2-16(35-17-13-28-29-21(33)20(17)22(23,24)25)14-34-10-5-19(32)31-8-6-30(7-9-31)18-4-3-15(11-26)12-27-18/h3-4,12-13,16,20H,2,5-10,14H2,1H3/t16-,20?/m1/s1 |
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| InChIKey | KOGBGBBYTSRTKS-QRIPLOBPSA-N |
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| XLogP | 2.82 |
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| TPSA | 120.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 494.47 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826287) is 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KOGBGBBYTSRTKS-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c1-2-16(35-17-13-28-29-21(33)20(17)22(23,24)25)14-34-10-5-19(32)31-8-6-30(7-9-31)18-4-3-15(11-26)12-27-18/h3-4,12-13,16,20H,2,5-10,14H2,1H3/t16-,20?/m1/s1.
What are the key properties of 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 494.47 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2R)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).