3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C24H20F4N4O2S — CID 175220942

About 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 175220942) has the molecular formula C24H20F4N4O2S and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• PubChem CID: 175220942
• Molecular Formula: C24H20F4N4O2S
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.12
• IUPAC Name: 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(Cc1ccc(C(F)(F)F)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1F)C(N)=O
• InChI: InChI=1S/C24H20F4N4O2S/c1-23(2,22(29)34)10-13-6-7-14(24(26,27)28)19(20(13)25)21-31-15(9-17(33)32-21)16-11-30-18(35-16)8-5-12-3-4-12/h6-7,9,11-12H,3-4,10H2,1-2H3,(H2,29,34)(H,31,32,33)
• InChIKey: PYWLKIDUQAZTPW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

The IUPAC name of 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 175220942) is 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(C(F)(F)F)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1F)C(N)=O.

What is the InChIKey of 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

The InChIKey is PYWLKIDUQAZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2S/c1-23(2,22(29)34)10-13-6-7-14(24(26,27)28)19(20(13)25)21-31-15(9-17(33)32-21)16-11-30-18(35-16)8-5-12-3-4-12/h6-7,9,11-12H,3-4,10H2,1-2H3,(H2,29,34)(H,31,32,33).

What are the key properties of 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 504.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175220942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).