About 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155587423) has the molecular formula C25H27F3N6O2
and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone |
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| PubChem CID | 155587423 |
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| Molecular Formula | C25H27F3N6O2 |
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| Molecular Weight | 500.53 g/mol |
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| Exact Mass | 500.21 |
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| IUPAC Name | 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2ccc([C@H](C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1 |
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| InChI | InChI=1S/C25H27F3N6O2/c1-17(20-4-6-21(7-5-20)34-13-11-33(12-14-34)18(2)35)30-23-9-10-24(32-31-23)36-16-19-3-8-22(29-15-19)25(26,27)28/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,31)/t17-/m0/s1 |
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| InChIKey | JRWYPOPSURFOND-KRWDZBQOSA-N |
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| XLogP | 4.31 |
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| TPSA | 83.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.53 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone (CID 155587423) is 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([C@H](C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is JRWYPOPSURFOND-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-17(20-4-6-21(7-5-20)34-13-11-33(12-14-34)18(2)35)30-23-9-10-24(32-31-23)36-16-19-3-8-22(29-15-19)25(26,27)28/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,31)/t17-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 500.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155587423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).