2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C24H17F3N8O3 — CID 134815319

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
• PubChem CID: 134815319
• Molecular Formula: C24H17F3N8O3
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.14
• 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
• SMILES: O=C(Cn1cc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)nn1)Nc1ccc(C(F)(F)F)cc1
• 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)
• InChIKey: QBYNASXMACFMFU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 139.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).