2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C106H115F6N15O10 — CID 157384518

IUPAC2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)NCC)c3C2=O)CN1.CC(=O)N1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.CCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N5O.C31H28F3N5O2.C22H30N4O3.C21H25NO4/c1-3-13-38-14-16-39(17-15-38)22-27-9-7-24(18-29(27)32(33,34)35)19-30(41)26-8-6-23(2)25(20-26)10-11-28-21-36-31-5-4-12-37-40(28)31;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;1-3-23-19(27)10-5-4-6-13-24-18-9-7-8-17-20(18)22(29)26(21(17)28)16-12-11-15(2)25-14-16;1-2-3-4-5-6-8-14-9-7-10-16-19(14)21(26)22(20(16)25)17-12-11-15(23)13-18(17)24/h4-9,12,18,20-21H,3,13-17,19,22H2,1-2H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;7-9,16,24-25H,2-6,10-14H2,1H3,(H,23,27);7,9-10,17H,2-6,8,11-13H2,1H3
InChIKeyBLGSEIZVHMPELE-UHFFFAOYSA-N
MW1873.17 g/mol
LogP16.10
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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157384518) has the molecular formula C106H115F6N15O10 and a molecular weight of 1873.17 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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID157384518
Molecular FormulaC106H115F6N15O10
Molecular Weight1873.17 g/mol
Exact Mass1871.89
IUPAC Name2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)NCC)c3C2=O)CN1.CC(=O)N1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.CCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N5O.C31H28F3N5O2.C22H30N4O3.C21H25NO4/c1-3-13-38-14-16-39(17-15-38)22-27-9-7-24(18-29(27)32(33,34)35)19-30(41)26-8-6-23(2)25(20-26)10-11-28-21-36-31-5-4-12-37-40(28)31;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;1-3-23-19(27)10-5-4-6-13-24-18-9-7-8-17-20(18)22(29)26(21(17)28)16-12-11-15(2)25-14-16;1-2-3-4-5-6-8-14-9-7-10-16-19(14)21(26)22(20(16)25)17-12-11-15(23)13-18(17)24/h4-9,12,18,20-21H,3,13-17,19,22H2,1-2H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;7-9,16,24-25H,2-6,10-14H2,1H3,(H,23,27);7,9-10,17H,2-6,8,11-13H2,1H3
InChIKeyBLGSEIZVHMPELE-UHFFFAOYSA-N
XLogP16.10
TPSA286.61 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.17
LogP ≤ 516.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

TRK degrader CG416
CID 146410659
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
CID 146410727
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
CG428-Neg
CID 162668975
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
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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 156010404
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

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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 157384518) is 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is C=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)NCC)c3C2=O)CN1.CC(=O)N1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.CCCN1CCN(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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BLGSEIZVHMPELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O.C31H28F3N5O2.C22H30N4O3.C21H25NO4/c1-3-13-38-14-16-39(17-15-38)22-27-9-7-24(18-29(27)32(33,34)35)19-30(41)26-8-6-23(2)25(20-26)10-11-28-21-36-31-5-4-12-37-40(28)31;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;1-3-23-19(27)10-5-4-6-13-24-18-9-7-8-17-20(18)22(29)26(21(17)28)16-12-11-15(2)25-14-16;1-2-3-4-5-6-8-14-9-7-10-16-19(14)21(26)22(20(16)25)17-12-11-15(23)13-18(17)24/h4-9,12,18,20-21H,3,13-17,19,22H2,1-2H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;7-9,16,24-25H,2-6,10-14H2,1H3,(H,23,27);7,9-10,17H,2-6,8,11-13H2,1H3.
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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
2-[4-[(4-acetylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1873.17 g/mol, XLogP of 16.10, 28 rotatable bonds, 3 hydrogen bond donors, and 21 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;2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione;N-ethyl-6-[[2-(6-methylidenepiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157384518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).