About 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 134815319) has the molecular formula C24H17F3N8O3
and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide |
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| PubChem CID | 134815319 |
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| Molecular Formula | C24H17F3N8O3 |
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| Molecular Weight | 522.45 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide |
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| SMILES | O=C(Cn1cc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)nn1)Nc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C24H17F3N8O3/c25-24(26,27)15-6-8-16(9-7-15)29-20(36)13-34-12-19(32-33-34)14-3-1-4-17(11-14)30-21-18-5-2-10-28-22(18)35(38)23(37)31-21/h1-12,38H,13H2,(H,29,36)(H,30,31,37) |
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| InChIKey | QBYNASXMACFMFU-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 139.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.45 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 134815319) is 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)nn1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QBYNASXMACFMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N8O3/c25-24(26,27)15-6-8-16(9-7-15)29-20(36)13-34-12-19(32-33-34)14-3-1-4-17(11-14)30-21-18-5-2-10-28-22(18)35(38)23(37)31-21/h1-12,38H,13H2,(H,29,36)(H,30,31,37).
What are the key properties of 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 522.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 134815319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).