About 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine
4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine (PubChem CID 171067562) has the molecular formula C26H26F3N7O2
and a molecular weight of 525.54 g/mol. Its IUPAC name is 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine.
Molecular Properties
| Compound Name | 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine |
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| PubChem CID | 171067562 |
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| Molecular Formula | C26H26F3N7O2 |
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| Molecular Weight | 525.54 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine |
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| SMILES | FC(F)(F)c1ccc2[nH]c(CNCCCCOCCOc3cc(-c4ccnnc4)cc4n[nH]nc34)cc2c1 |
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| InChI | InChI=1S/C26H26F3N7O2/c27-26(28,29)20-3-4-22-19(11-20)12-21(33-22)16-30-6-1-2-8-37-9-10-38-24-14-18(17-5-7-31-32-15-17)13-23-25(24)35-36-34-23/h3-5,7,11-15,30,33H,1-2,6,8-10,16H2,(H,34,35,36) |
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| InChIKey | MPKPECPVYSHTOS-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 113.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.54 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine?
The IUPAC name of 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine (CID 171067562) is 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine.
What is the SMILES notation for 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine?
The canonical SMILES for 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine is FC(F)(F)c1ccc2[nH]c(CNCCCCOCCOc3cc(-c4ccnnc4)cc4n[nH]nc34)cc2c1.
What is the InChIKey of 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine?
The InChIKey is MPKPECPVYSHTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c27-26(28,29)20-3-4-22-19(11-20)12-21(33-22)16-30-6-1-2-8-37-9-10-38-24-14-18(17-5-7-31-32-15-17)13-23-25(24)35-36-34-23/h3-5,7,11-15,30,33H,1-2,6,8-10,16H2,(H,34,35,36).
What are the key properties of 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine?
4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine has a molecular weight of 525.54 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-pyridazin-4-yl-2H-benzotriazol-4-yl)oxy]ethoxy]-N-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 171067562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).