About N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118646547) has the molecular formula C22H24F3N7O4
and a molecular weight of 507.47 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
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| PubChem CID | 118646547 |
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| Molecular Formula | C22H24F3N7O4 |
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| Molecular Weight | 507.47 g/mol |
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| Exact Mass | 507.18 |
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| IUPAC Name | N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
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| SMILES | O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCCO)nn2)nn1 |
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| InChI | InChI=1S/C22H24F3N7O4/c23-22(24,25)36-17-6-3-4-15(12-17)13-20(34)27-19-8-7-16(28-30-19)5-1-2-10-32-14-18(29-31-32)21(35)26-9-11-33/h3-4,6-8,12,14,33H,1-2,5,9-11,13H2,(H,26,35)(H,27,30,34) |
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| InChIKey | ZJKOBALEWVZUGO-UHFFFAOYSA-N |
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| XLogP | 1.89 |
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| TPSA | 144.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 507.47 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118646547) is N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCCO)nn2)nn1.
What is the InChIKey of N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is ZJKOBALEWVZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O4/c23-22(24,25)36-17-6-3-4-15(12-17)13-20(34)27-19-8-7-16(28-30-19)5-1-2-10-32-14-18(29-31-32)21(35)26-9-11-33/h3-4,6-8,12,14,33H,1-2,5,9-11,13H2,(H,26,35)(H,27,30,34).
What are the key properties of N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).