About N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118627327) has the molecular formula C26H25F3N8O2
and a molecular weight of 538.53 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
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| PubChem CID | 118627327 |
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| Molecular Formula | C26H25F3N8O2 |
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| Molecular Weight | 538.53 g/mol |
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| Exact Mass | 538.21 |
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| IUPAC Name | N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
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| SMILES | CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4ccccc4C(F)(F)F)ccn3)nn2)nn1 |
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| InChI | InChI=1S/C26H25F3N8O2/c1-30-25(39)22-16-37(36-34-22)13-5-4-6-18-9-10-23(35-33-18)32-24(38)15-19-14-17(11-12-31-19)20-7-2-3-8-21(20)26(27,28)29/h2-3,7-12,14,16H,4-6,13,15H2,1H3,(H,30,39)(H,32,35,38) |
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| InChIKey | KQBJSQBMOJNCJV-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 127.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.53 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118627327) is N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4ccccc4C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is KQBJSQBMOJNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-30-25(39)22-16-37(36-34-22)13-5-4-6-18-9-10-23(35-33-18)32-24(38)15-19-14-17(11-12-31-19)20-7-2-3-8-21(20)26(27,28)29/h2-3,7-12,14,16H,4-6,13,15H2,1H3,(H,30,39)(H,32,35,38).
What are the key properties of N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[6-[[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118627327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).