About N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 163199681) has the molecular formula C29H21F3N6O
and a molecular weight of 526.52 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-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide |
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| PubChem CID | 163199681 |
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| Molecular Formula | C29H21F3N6O |
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| Molecular Weight | 526.52 g/mol |
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| Exact Mass | 526.17 |
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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-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 |
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| InChI | InChI=1S/C29H21F3N6O/c1-18-4-5-21(11-20(18)8-9-24-15-33-27-3-2-10-35-38(24)27)28(39)36-23-12-22(29(30,31)32)13-25(14-23)37-16-26(34-17-37)19-6-7-19/h2-5,10-17,19H,6-7H2,1H3,(H,36,39) |
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| InChIKey | KKOCSXQQAZHQLI-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.52 |
| LogP ≤ 5 | 5.77 |
| 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-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 163199681) is N-[3-(4-cyclopropylimidazol-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-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(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-methylbenzamide?
The InChIKey is KKOCSXQQAZHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O/c1-18-4-5-21(11-20(18)8-9-24-15-33-27-3-2-10-35-38(24)27)28(39)36-23-12-22(29(30,31)32)13-25(14-23)37-16-26(34-17-37)19-6-7-19/h2-5,10-17,19H,6-7H2,1H3,(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-methylbenzamide?
N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 526.52 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylbenzamide is sourced from PubChem (CID 163199681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).