About 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 24826714) has the molecular formula C29H21F3N6O2
and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
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| PubChem CID | 24826714 |
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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 | 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
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| SMILES | CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12 |
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| InChI | InChI=1S/C29H21F3N6O2/c1-18-5-6-21(12-20(18)7-8-24-16-34-27-26(35-19(2)39)4-3-10-38(24)27)28(40)36-23-13-22(29(30,31)32)14-25(15-23)37-11-9-33-17-37/h3-6,9-17H,1-2H3,(H,35,39)(H,36,40) |
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| InChIKey | VMFUXAFEDBBWDS-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 93.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| 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-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 24826714) is 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12.
What is the InChIKey of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is VMFUXAFEDBBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c1-18-5-6-21(12-20(18)7-8-24-16-34-27-26(35-19(2)39)4-3-10-38(24)27)28(40)36-23-13-22(29(30,31)32)14-25(15-23)37-11-9-33-17-37/h3-6,9-17H,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 542.52 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24826714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).