About 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile (PubChem CID 153358194) has the molecular formula C21H20F3N5O4
and a molecular weight of 463.42 g/mol. Its IUPAC name is 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile |
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| PubChem CID | 153358194 |
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| Molecular Formula | C21H20F3N5O4 |
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| Molecular Weight | 463.42 g/mol |
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| Exact Mass | 463.15 |
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| IUPAC Name | 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile |
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| SMILES | N#Cc1ccc(C2=CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1 |
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| InChI | InChI=1S/C21H20F3N5O4/c22-21(23,24)19-17(13-27-28-20(19)31)33-10-9-32-8-5-18(30)29-6-3-15(4-7-29)16-2-1-14(11-25)12-26-16/h1-3,12-13H,4-10H2,(H,28,31) |
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| InChIKey | WURSEFZRYIMPHC-UHFFFAOYSA-N |
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| XLogP | 2.16 |
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| TPSA | 121.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 463.42 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile (CID 153358194) is 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile is N#Cc1ccc(C2=CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The InChIKey is WURSEFZRYIMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4/c22-21(23,24)19-17(13-27-28-20(19)31)33-10-9-32-8-5-18(30)29-6-3-15(4-7-29)16-2-1-14(11-25)12-26-16/h1-3,12-13H,4-10H2,(H,28,31).
What are the key properties of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile has a molecular weight of 463.42 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 153358194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).