About N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide (PubChem CID 164946011) has the molecular formula C29H21F3N6O2
and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide.
Molecular Properties
| Compound Name | N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide |
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| PubChem CID | 164946011 |
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| Molecular Formula | C29H21F3N6O2 |
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| Molecular Weight | 542.52 g/mol |
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| Exact Mass | 542.17 |
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| IUPAC Name | N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide |
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| SMILES | COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 |
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| InChI | InChI=1S/C29H21F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18H,4-5H2,1H3,(H,36,39) |
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| InChIKey | IMRBVWVCTYQNMD-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 86.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.52 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
The IUPAC name of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide (CID 164946011) is N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide.
What is the SMILES notation for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
The canonical SMILES for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
The InChIKey is IMRBVWVCTYQNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18H,4-5H2,1H3,(H,36,39).
What are the key properties of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide has a molecular weight of 542.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide is sourced from PubChem (CID 164946011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).