N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C43H39F3N8O4 — CID 168872754

IUPACN-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(N(C)Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C43H39F3N8O4/c1-26-5-7-29(21-28(26)8-10-33-23-47-38-4-3-17-48-54(33)38)40(56)49-31-9-12-36(35(22-31)43(44,45)46)52-18-15-32(16-19-52)51(2)24-27-6-11-34-30(20-27)25-53(42(34)58)37-13-14-39(55)50-41(37)57/h3-7,9,11-12,17,20-23,32,37H,13-16,18-19,24-25H2,1-2H3,(H,49,56)(H,50,55,57)
InChIKeyXXZMGKGEKNMPGT-UHFFFAOYSA-N
MW788.83 g/mol
LogP5.57
Rot. Bonds7

About N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 168872754) has the molecular formula C43H39F3N8O4 and a molecular weight of 788.83 g/mol. Its IUPAC name is N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
PubChem CID168872754
Molecular FormulaC43H39F3N8O4
Molecular Weight788.83 g/mol
Exact Mass788.30
IUPAC NameN-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(N(C)Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C43H39F3N8O4/c1-26-5-7-29(21-28(26)8-10-33-23-47-38-4-3-17-48-54(33)38)40(56)49-31-9-12-36(35(22-31)43(44,45)46)52-18-15-32(16-19-52)51(2)24-27-6-11-34-30(20-27)25-53(42(34)58)37-13-14-39(55)50-41(37)57/h3-7,9,11-12,17,20-23,32,37H,13-16,18-19,24-25H2,1-2H3,(H,49,56)(H,50,55,57)
InChIKeyXXZMGKGEKNMPGT-UHFFFAOYSA-N
XLogP5.57
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide with MolForge

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Related Compounds

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
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 76974343
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 154693364
N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826821
N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 70819432
N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 168952967
tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate
CID 163276209
methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate
CID 154693410
1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 176804927
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 168872754) is N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCC(N(C)Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is XXZMGKGEKNMPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F3N8O4/c1-26-5-7-29(21-28(26)8-10-33-23-47-38-4-3-17-48-54(33)38)40(56)49-31-9-12-36(35(22-31)43(44,45)46)52-18-15-32(16-19-52)51(2)24-27-6-11-34-30(20-27)25-53(42(34)58)37-13-14-39(55)50-41(37)57/h3-7,9,11-12,17,20-23,32,37H,13-16,18-19,24-25H2,1-2H3,(H,49,56)(H,50,55,57).
What are the key properties of N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 788.83 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 168872754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).