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

C52H51ClF3N9O7 — CID 170943683

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

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (PubChem CID 170943683) has the molecular formula C52H51ClF3N9O7 and a molecular weight of 1006.48 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-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-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• PubChem CID: 170943683
• Molecular Formula: C52H51ClF3N9O7
• Molecular Weight: 1006.48 g/mol
• Exact Mass: 1005.36
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• SMILES: Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(C(=O)CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C52H51ClF3N9O7/c1-31-32(7-5-8-39(31)48(68)59-35-28-33(52(54,55)56)27-34(53)29-35)12-13-36-30-58-43-15-16-44(61-65(36)43)62-23-18-37(19-24-62)72-38-20-25-63(26-21-38)46(67)11-3-2-4-22-57-41-10-6-9-40-47(41)51(71)64(50(40)70)42-14-17-45(66)60-49(42)69/h5-10,15-16,27-30,37-38,42,57H,2-4,11,14,17-26H2,1H3,(H,59,68)(H,60,66,69)
• InChIKey: JRJSXHXEMBNFQJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 187.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.48
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-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-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (CID 170943683) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-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-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-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-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(C(=O)CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)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-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The InChIKey is JRJSXHXEMBNFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51ClF3N9O7/c1-31-32(7-5-8-39(31)48(68)59-35-28-33(52(54,55)56)27-34(53)29-35)12-13-36-30-58-43-15-16-44(61-65(36)43)62-23-18-37(19-24-62)72-38-20-25-63(26-21-38)46(67)11-3-2-4-22-57-41-10-6-9-40-47(41)51(71)64(50(40)70)42-14-17-45(66)60-49(42)69/h5-10,15-16,27-30,37-38,42,57H,2-4,11,14,17-26H2,1H3,(H,59,68)(H,60,66,69).

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

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide has a molecular weight of 1006.48 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is sourced from PubChem (CID 170943683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).