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

C50H47ClF3N9O7 — CID 170943732

About N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (PubChem CID 170943732) has the molecular formula C50H47ClF3N9O7 and a molecular weight of 978.43 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• PubChem CID: 170943732
• Molecular Formula: C50H47ClF3N9O7
• Molecular Weight: 978.43 g/mol
• Exact Mass: 977.32
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• SMILES: Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(C(=O)CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C50H47ClF3N9O7/c1-29-30(5-2-6-37(29)46(66)57-33-26-31(50(52,53)54)25-32(51)27-33)10-11-34-28-56-41-13-14-42(59-63(34)41)60-21-16-35(17-22-60)70-36-18-23-61(24-19-36)44(65)9-4-20-55-39-8-3-7-38-45(39)49(69)62(48(38)68)40-12-15-43(64)58-47(40)67/h2-3,5-8,13-14,25-28,35-36,40,55H,4,9,12,15-24H2,1H3,(H,57,66)(H,58,64,67)
• InChIKey: LPGOGVVESREATP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 187.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.43
LogP ≤ 5	6.63
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (CID 170943732) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(C(=O)CCCNc6cccc7c6C(=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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The InChIKey is LPGOGVVESREATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47ClF3N9O7/c1-29-30(5-2-6-37(29)46(66)57-33-26-31(50(52,53)54)25-32(51)27-33)10-11-34-28-56-41-13-14-42(59-63(34)41)60-21-16-35(17-22-60)70-36-18-23-61(24-19-36)44(65)9-4-20-55-39-8-3-7-38-45(39)49(69)62(48(38)68)40-12-15-43(64)58-47(40)67/h2-3,5-8,13-14,25-28,35-36,40,55H,4,9,12,15-24H2,1H3,(H,57,66)(H,58,64,67).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide has a molecular weight of 978.43 g/mol, XLogP of 6.63, 11 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is sourced from PubChem (CID 170943732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).