About N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 163199665) has the molecular formula C28H21F3N6O
and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide |
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| PubChem CID | 163199665 |
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| Molecular Formula | C28H21F3N6O |
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| Molecular Weight | 514.51 g/mol |
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| Exact Mass | 514.17 |
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| IUPAC Name | N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide |
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| SMILES | CCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C28H21F3N6O/c1-3-22-16-36(17-33-22)25-13-21(28(29,30)31)12-23(14-25)35-27(38)20-7-6-18(2)19(11-20)8-9-24-15-32-26-5-4-10-34-37(24)26/h4-7,10-17H,3H2,1-2H3,(H,35,38) |
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| InChIKey | JSKADPJHPCAFPT-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 77.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.51 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 163199665) is N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is CCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is JSKADPJHPCAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O/c1-3-22-16-36(17-33-22)25-13-21(28(29,30)31)12-23(14-25)35-27(38)20-7-6-18(2)19(11-20)8-9-24-15-32-26-5-4-10-34-37(24)26/h4-7,10-17H,3H2,1-2H3,(H,35,38).
What are the key properties of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 514.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 163199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).