2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

C33H21F3N4O3 — CID 153221851

About 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 153221851) has the molecular formula C33H21F3N4O3 and a molecular weight of 578.55 g/mol. Its IUPAC name is 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 153221851
• Molecular Formula: C33H21F3N4O3
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3C(=O)c4ccccc4C3=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C33H21F3N4O3/c1-20-8-10-23(17-22(20)12-13-25-18-37-30-7-4-14-38-40(25)30)29(41)16-21-9-11-24(28(15-21)33(34,35)36)19-39-31(42)26-5-2-3-6-27(26)32(39)43/h2-11,14-15,17-18H,16,19H2,1H3
• InChIKey: WNVAYUAPLBQIIX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 84.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 153221851) is 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is Cc1ccc(C(=O)Cc2ccc(CN3C(=O)c4ccccc4C3=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

The InChIKey is WNVAYUAPLBQIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N4O3/c1-20-8-10-23(17-22(20)12-13-25-18-37-30-7-4-14-38-40(25)30)29(41)16-21-9-11-24(28(15-21)33(34,35)36)19-39-31(42)26-5-2-3-6-27(26)32(39)43/h2-11,14-15,17-18H,16,19H2,1H3.

What are the key properties of 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 578.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 153221851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).