About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 158221551) has the molecular formula C185H190F6N32O14
and a molecular weight of 3199.75 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]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-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone (CID 158221551) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone is CO[C@H](C(=O)N1CC2=C(C1)C(NC(=O)c1ccc(N3CCN(CCC(=O)CC(=O)CCN4CCN(c5ccc(C(=O)NC6=NCC7=C6CN(C(=O)[C@H](OC)c6ccccc6)C7)cc5)CC4)CC3)cc1)=NC2)c1ccccc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)CC(=O)CCN4CCN(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(CCCN4CCN(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-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is GDHNFSDMQSEHSM-CCRVDHCESA-N. The full InChI is InChI=1S/C63H58F6N12O4.C63H66N10O2.C59H66N10O8/c1-42-7-9-46(33-44(42)13-17-52-38-70-58-5-3-21-72-80(52)58)60(84)74-50-15-11-48(56(35-50)62(64,65)66)40-78-29-25-76(26-30-78)23-19-54(82)37-55(83)20-24-77-27-31-79(32-28-77)41-49-12-16-51(36-57(49)63(67,68)69)75-61(85)47-10-8-43(2)45(34-47)14-18-53-39-71-59-6-4-22-73-81(53)59;1-46-8-10-50(36-56(46)40-62-66-24-20-58(68-62)54-6-3-22-64-42-54)38-60(74)52-16-12-48(13-17-52)44-72-32-28-70(29-33-72)26-5-27-71-30-34-73(35-31-71)45-49-14-18-53(19-15-49)61(75)39-51-11-9-47(2)57(37-51)41-63-67-25-21-59(69-63)55-7-4-23-65-43-55;1-76-52(40-9-5-3-6-10-40)58(74)68-36-44-34-60-54(50(44)38-68)62-56(72)42-13-17-46(18-14-42)66-29-25-64(26-30-66)23-21-48(70)33-49(71)22-24-65-27-31-67(32-28-65)47-19-15-43(16-20-47)57(73)63-55-51-39-69(37-45(51)35-61-55)59(75)53(77-2)41-11-7-4-8-12-41/h3-12,15-16,21-22,33-36,38-39H,19-20,23-32,37,40-41H2,1-2H3,(H,74,84)(H,75,85);3-4,6-25,36-37,42-43H,5,26-35,38-41,44-45H2,1-2H3;3-20,52-53H,21-39H2,1-2H3,(H,60,62,72)(H,61,63,73)/t;;52-,53+.
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 3199.75 g/mol, XLogP of 22.62, 54 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]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-[7-[4-[4-[[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]carbamoyl]phenyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]benzamide;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[4-[3-[4-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 158221551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).