N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide

C50H50ClF3N8O6 — CID 170943728

About N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (PubChem CID 170943728) has the molecular formula C50H50ClF3N8O6 and a molecular weight of 951.45 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• PubChem CID: 170943728
• Molecular Formula: C50H50ClF3N8O6
• Molecular Weight: 951.45 g/mol
• Exact Mass: 950.35
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• SMILES: Cc1c(C#Cc2cnc3ccc(N4CCC(OCCCCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C50H50ClF3N8O6/c1-31-32(11-9-12-38(31)46(64)57-35-28-33(50(52,53)54)27-34(51)29-35)15-16-36-30-56-42-18-19-43(59-62(36)42)60-24-21-37(22-25-60)68-26-8-6-4-2-3-5-7-23-55-40-14-10-13-39-45(40)49(67)61(48(39)66)41-17-20-44(63)58-47(41)65/h9-14,18-19,27-30,37,41,55H,2-8,17,20-26H2,1H3,(H,57,64)(H,58,63,65)
• InChIKey: WCMPFOMBODULLU-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 167.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.45
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (CID 170943728) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC(OCCCCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The InChIKey is WCMPFOMBODULLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50ClF3N8O6/c1-31-32(11-9-12-38(31)46(64)57-35-28-33(50(52,53)54)27-34(51)29-35)15-16-36-30-56-42-18-19-43(59-62(36)42)60-24-21-37(22-25-60)68-26-8-6-4-2-3-5-7-23-55-40-14-10-13-39-45(40)49(67)61(48(39)66)41-17-20-44(63)58-47(41)65/h9-14,18-19,27-30,37,41,55H,2-8,17,20-26H2,1H3,(H,57,64)(H,58,63,65).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide has a molecular weight of 951.45 g/mol, XLogP of 8.59, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is sourced from PubChem (CID 170943728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).