About 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 24826654) has the molecular formula C27H19F3N6O
and a molecular weight of 500.48 g/mol. Its IUPAC name is 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
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| PubChem CID | 24826654 |
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| Molecular Formula | C27H19F3N6O |
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| Molecular Weight | 500.48 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N)cccn12 |
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| InChI | InChI=1S/C27H19F3N6O/c1-17-4-5-19(11-18(17)6-7-22-15-33-25-24(31)3-2-9-36(22)25)26(37)34-21-12-20(27(28,29)30)13-23(14-21)35-10-8-32-16-35/h2-5,8-16H,31H2,1H3,(H,34,37) |
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| InChIKey | PXFJXUWUMFORFW-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 90.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.48 |
| LogP ≤ 5 | 5.08 |
| 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-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 24826654) is 3-[2-(8-aminoimidazo[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-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N)cccn12.
What is the InChIKey of 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is PXFJXUWUMFORFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c1-17-4-5-19(11-18(17)6-7-22-15-33-25-24(31)3-2-9-36(22)25)26(37)34-21-12-20(27(28,29)30)13-23(14-21)35-10-8-32-16-35/h2-5,8-16H,31H2,1H3,(H,34,37).
What are the key properties of 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 500.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24826654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).