About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 164517431) has the molecular formula C32H21F3N6O
and a molecular weight of 562.56 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 164517431 |
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| Molecular Formula | C32H21F3N6O |
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| Molecular Weight | 562.56 g/mol |
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| Exact Mass | 562.17 |
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| IUPAC Name | 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 |
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| InChI | InChI=1S/C32H21F3N6O/c1-21-9-10-24(14-23(21)11-12-27-18-36-30-8-5-13-38-41(27)30)31(42)39-26-15-25(32(33,34)35)16-28(17-26)40-19-29(37-20-40)22-6-3-2-4-7-22/h2-10,13-20H,1H3,(H,39,42) |
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| InChIKey | BQDGZEKQTNAPOH-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.56 |
| LogP ≤ 5 | 6.56 |
| 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 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 164517431) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BQDGZEKQTNAPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N6O/c1-21-9-10-24(14-23(21)11-12-27-18-36-30-8-5-13-38-41(27)30)31(42)39-26-15-25(32(33,34)35)16-28(17-26)40-19-29(37-20-40)22-6-3-2-4-7-22/h2-10,13-20H,1H3,(H,39,42).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.56 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 164517431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).