N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C44H37F3N8O6S — CID 153351702

About N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 153351702) has the molecular formula C44H37F3N8O6S and a molecular weight of 862.89 g/mol. Its IUPAC name is N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 153351702
• Molecular Formula: C44H37F3N8O6S
• Molecular Weight: 862.89 g/mol
• Exact Mass: 862.25
• IUPAC Name: N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C44H37F3N8O6S/c1-26-7-8-28(22-27(26)10-12-31-24-48-36-6-3-16-49-55(31)36)40(58)50-30-11-9-29(33(23-30)44(45,46)47)25-52-17-19-53(20-18-52)38(57)15-21-62-35-5-2-4-32-39(35)43(61)54(42(32)60)34-13-14-37(56)51-41(34)59/h2-9,11,16,22-24,34H,13-15,17-21,25H2,1H3,(H,50,58)(H,51,56,59)
• InChIKey: JMXVBRWNCTTXAT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 166.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.89
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 153351702) is N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is JMXVBRWNCTTXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3N8O6S/c1-26-7-8-28(22-27(26)10-12-31-24-48-36-6-3-16-49-55(31)36)40(58)50-30-11-9-29(33(23-30)44(45,46)47)25-52-17-19-53(20-18-52)38(57)15-21-62-35-5-2-4-32-39(35)43(61)54(42(32)60)34-13-14-37(56)51-41(34)59/h2-9,11,16,22-24,34H,13-15,17-21,25H2,1H3,(H,50,58)(H,51,56,59).

What are the key properties of N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 862.89 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 153351702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).