3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

C23H16F4N6O3 — CID 159288579

About 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (PubChem CID 159288579) has the molecular formula C23H16F4N6O3 and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 159288579
• Molecular Formula: C23H16F4N6O3
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.12
• IUPAC Name: 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
• SMILES: Cc1cnc(NC(=O)c2cc(CCC(=O)c3cc(-c4cccnc4F)ncn3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C23H16F4N6O3/c1-12-10-29-20(8-15(12)23(25,26)27)32-22(35)19-7-13(33-36-19)4-5-18(34)17-9-16(30-11-31-17)14-3-2-6-28-21(14)24/h2-3,6-11H,4-5H2,1H3,(H,29,32,35)
• InChIKey: DSDIZQGNYHNFHU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 123.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (CID 159288579) is 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is Cc1cnc(NC(=O)c2cc(CCC(=O)c3cc(-c4cccnc4F)ncn3)no2)cc1C(F)(F)F.

What is the InChIKey of 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?

The InChIKey is DSDIZQGNYHNFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N6O3/c1-12-10-29-20(8-15(12)23(25,26)27)32-22(35)19-7-13(33-36-19)4-5-18(34)17-9-16(30-11-31-17)14-3-2-6-28-21(14)24/h2-3,6-11H,4-5H2,1H3,(H,29,32,35).

What are the key properties of 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?

3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide has a molecular weight of 500.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 159288579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).