(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide

C25H17F5N4O — CID 159983520

About (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide

(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide (PubChem CID 159983520) has the molecular formula C25H17F5N4O and a molecular weight of 484.43 g/mol. Its IUPAC name is (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
• PubChem CID: 159983520
• Molecular Formula: C25H17F5N4O
• Molecular Weight: 484.43 g/mol
• Exact Mass: 484.13
• IUPAC Name: (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
• SMILES: CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cncc4ccccc34)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17F5N4O/c1-24(26,27)16-8-15(9-17(10-16)25(28,29)30)23-33-7-6-18(34-23)11-20(22(31)35)21-13-32-12-14-4-2-3-5-19(14)21/h2-13H,1H3,(H2,31,35)/b20-11+
• InChIKey: ZLNYSDBHLGGAGK-RGVLZGJSSA-N
• XLogP: 5.85
• TPSA: 81.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

The IUPAC name of (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide (CID 159983520) is (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide.

What is the SMILES notation for (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

The canonical SMILES for (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide is CC(F)(F)c1cc(-c2nccc(/C=C(/C(N)=O)c3cncc4ccccc34)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

The InChIKey is ZLNYSDBHLGGAGK-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H17F5N4O/c1-24(26,27)16-8-15(9-17(10-16)25(28,29)30)23-33-7-6-18(34-23)11-20(22(31)35)21-13-32-12-14-4-2-3-5-19(14)21/h2-13H,1H3,(H2,31,35)/b20-11+.

What are the key properties of (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide?

(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide has a molecular weight of 484.43 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide is sourced from PubChem (CID 159983520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).