2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide

C107H115F6N15O10 — CID 158897321

IUPAC2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide
SMILESC=C1CCC(N2C(=O)c3ccc(CCCCCCC)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCCCCCC)cc3C2=O)C(=O)N1.CC(=O)N1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CC(=O)NCCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H35F3N6O2.C31H28F3N5O2.2C21H26N2O3/c1-24-6-8-28(21-27(24)10-11-30-22-39-33-5-3-13-40-43(30)33)32(45)20-26-7-9-29(31(19-26)34(35,36)37)23-42-17-15-41(16-18-42)14-4-12-38-25(2)44;1-21-5-7-25(18-24(21)9-10-27-19-35-30-4-3-11-36-39(27)30)29(41)17-23-6-8-26(28(16-23)31(32,33)34)20-37-12-14-38(15-13-37)22(2)40;2*1-3-4-5-6-7-8-15-10-11-16-17(13-15)21(26)23(20(16)25)18-12-9-14(2)22-19(18)24/h3,5-9,13,19,21-22H,4,12,14-18,20,23H2,1-2H3,(H,38,44);3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2*10-11,13,18H,2-9,12H2,1H3,(H,22,24)
InChIKeyJEZMFMJZZSIGNL-UHFFFAOYSA-N
MW1885.18 g/mol
LogP16.25
Rot. Bonds28

About 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide

2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide (PubChem CID 158897321) has the molecular formula C107H115F6N15O10 and a molecular weight of 1885.18 g/mol. Its IUPAC name is 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide
PubChem CID158897321
Molecular FormulaC107H115F6N15O10
Molecular Weight1885.18 g/mol
Exact Mass1883.89
IUPAC Name2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide
SMILESC=C1CCC(N2C(=O)c3ccc(CCCCCCC)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCCCCCC)cc3C2=O)C(=O)N1.CC(=O)N1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CC(=O)NCCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H35F3N6O2.C31H28F3N5O2.2C21H26N2O3/c1-24-6-8-28(21-27(24)10-11-30-22-39-33-5-3-13-40-43(30)33)32(45)20-26-7-9-29(31(19-26)34(35,36)37)23-42-17-15-41(16-18-42)14-4-12-38-25(2)44;1-21-5-7-25(18-24(21)9-10-27-19-35-30-4-3-11-36-39(27)30)29(41)17-23-6-8-26(28(16-23)31(32,33)34)20-37-12-14-38(15-13-37)22(2)40;2*1-3-4-5-6-7-8-15-10-11-16-17(13-15)21(26)23(20(16)25)18-12-9-14(2)22-19(18)24/h3,5-9,13,19,21-22H,4,12,14-18,20,23H2,1-2H3,(H,38,44);3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2*10-11,13,18H,2-9,12H2,1H3,(H,22,24)
InChIKeyJEZMFMJZZSIGNL-UHFFFAOYSA-N
XLogP16.25
TPSA286.61 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001885.18
LogP ≤ 516.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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'}

Analyze 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide with MolForge

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Related Compounds

TRK degrader CG416
CID 146410659
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 149683645
4-[6-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155511327
4-[7-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155556760
N-[4-[[4-[4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]butanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 156013418
N-[4-[[4-[4-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 156015511
N-[4-[[4-[4-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 156016272
N-[4-[[4-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]butanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 156017680
N-[4-[[4-[4-[1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 156018491
4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162662408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide?
The IUPAC name of 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide (CID 158897321) is 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide?
The canonical SMILES for 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide is C=C1CCC(N2C(=O)c3ccc(CCCCCCC)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCCCCCC)cc3C2=O)C(=O)N1.CC(=O)N1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CC(=O)NCCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide?
The InChIKey is JEZMFMJZZSIGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2.C31H28F3N5O2.2C21H26N2O3/c1-24-6-8-28(21-27(24)10-11-30-22-39-33-5-3-13-40-43(30)33)32(45)20-26-7-9-29(31(19-26)34(35,36)37)23-42-17-15-41(16-18-42)14-4-12-38-25(2)44;1-21-5-7-25(18-24(21)9-10-27-19-35-30-4-3-11-36-39(27)30)29(41)17-23-6-8-26(28(16-23)31(32,33)34)20-37-12-14-38(15-13-37)22(2)40;2*1-3-4-5-6-7-8-15-10-11-16-17(13-15)21(26)23(20(16)25)18-12-9-14(2)22-19(18)24/h3,5-9,13,19,21-22H,4,12,14-18,20,23H2,1-2H3,(H,38,44);3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2*10-11,13,18H,2-9,12H2,1H3,(H,22,24).
What are the key properties of 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide?
2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide has a molecular weight of 1885.18 g/mol, XLogP of 16.25, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;bis(5-heptyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione);N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 158897321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).