About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 160823342) has the molecular formula C171H170F6N32O10
and a molecular weight of 2947.44 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone.
Frequently Asked Questions
What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone (CID 160823342) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone is CO[C@H](C(=O)N1CC2=C(C1)C(NC(=O)c1ccc(N3CCN(CN4CCN(c5ccc(C(=O)NC6=NCC7=C6CN(C(=O)[C@H](OC)c6ccccc6)C7)cc5)CC4)CC3)cc1)=NC2)c1ccccc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(CN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(CC(=O)c2ccc(CN3CCN(CN4CCN(Cc5ccc(C(=O)Cc6ccc(C)c(Cc7nccc(-c8cccnc8)n7)c6)cc5)CC4)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is SFVITSMQQPSOSN-RRISRBMGSA-N. The full InChI is InChI=1S/C61H62N10O2.C57H50F6N12O2.C53H58N10O6/c1-44-7-9-48(33-54(44)37-60-64-23-19-56(66-60)52-5-3-21-62-39-52)35-58(72)50-15-11-46(12-16-50)41-68-25-29-70(30-26-68)43-71-31-27-69(28-32-71)42-47-13-17-51(18-14-47)59(73)36-49-10-8-45(2)55(34-49)38-61-65-24-20-57(67-61)53-6-4-22-63-40-53;1-38-7-9-42(29-40(38)13-17-48-33-64-52-5-3-19-66-74(48)52)54(76)68-46-15-11-44(50(31-46)56(58,59)60)35-70-21-25-72(26-22-70)37-73-27-23-71(24-28-73)36-45-12-16-47(32-51(45)57(61,62)63)69-55(77)43-10-8-39(2)41(30-43)14-18-49-34-65-53-6-4-20-67-75(49)53;1-68-46(36-9-5-3-6-10-36)52(66)62-31-40-29-54-48(44(40)33-62)56-50(64)38-13-17-42(18-14-38)60-25-21-58(22-26-60)35-59-23-27-61(28-24-59)43-19-15-39(16-20-43)51(65)57-49-45-34-63(32-41(45)30-55-49)53(67)47(69-2)37-11-7-4-8-12-37/h3-24,33-34,39-40H,25-32,35-38,41-43H2,1-2H3;3-12,15-16,19-20,29-34H,21-28,35-37H2,1-2H3,(H,68,76)(H,69,77);3-20,46-47H,21-35H2,1-2H3,(H,54,56,64)(H,55,57,65)/t;;46-,47+.
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 2947.44 g/mol, XLogP of 21.48, 40 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-[[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 160823342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).