About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720146) has the molecular formula C26H20F3N5O3
and a molecular weight of 507.47 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 66720146 |
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| Molecular Formula | C26H20F3N5O3 |
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| Molecular Weight | 507.47 g/mol |
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| Exact Mass | 507.15 |
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| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1 |
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| InChI | InChI=1S/C26H20F3N5O3/c27-26(28,29)18-9-4-8-17(15-18)20-11-13-34(33-20)24-19(10-5-12-31-24)25(37)32-21(22(35)23(30)36)14-16-6-2-1-3-7-16/h1-13,15,21H,14H2,(H2,30,36)(H,32,37) |
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| InChIKey | YMHVLTFYXPZXNN-UHFFFAOYSA-N |
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| XLogP | 3.35 |
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| TPSA | 119.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.47 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 66720146) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is YMHVLTFYXPZXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c27-26(28,29)18-9-4-8-17(15-18)20-11-13-34(33-20)24-19(10-5-12-31-24)25(37)32-21(22(35)23(30)36)14-16-6-2-1-3-7-16/h1-13,15,21H,14H2,(H2,30,36)(H,32,37).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).