C111H121F6N17O17 — CID 161115623
9-[[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-ethyl-4-oxononanamide;2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-ethoxyethoxy)-2-oxopentyl]amino]isoindole-1,3-dione;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;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 161115623) has the molecular formula C111H121F6N17O17 and a molecular weight of 2079.28 g/mol. Its IUPAC name is 9-[[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-ethyl-4-oxononanamide;2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-ethoxyethoxy)-2-oxopentyl]amino]isoindole-1,3-dione;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
| Compound Name | 9-[[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-ethyl-4-oxononanamide;2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-ethoxyethoxy)-2-oxopentyl]amino]isoindole-1,3-dione;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone |
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| PubChem CID | 161115623 |
| Molecular Formula | C111H121F6N17O17 |
| Molecular Weight | 2079.28 g/mol |
| Exact Mass | 2077.90 |
| IUPAC Name | 9-[[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-ethyl-4-oxononanamide;2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-ethoxyethoxy)-2-oxopentyl]amino]isoindole-1,3-dione;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone |
| SMILES | CCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCNC(=O)CCC(=O)CCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.CCOCCOCCCC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O |
| InChI | InChI=1S/C32H32F3N5O.C30H29F3N6O.C27H33N3O8.C22H27N3O7/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;1-3-37-13-15-38(16-14-37)20-24-8-10-25(18-27(24)30(31,32)33)36-29(40)23-7-6-21(2)22(17-23)9-11-26-19-34-28-5-4-12-35-39(26)28;1-2-28-23(34)13-11-17(31)7-4-3-5-14-29-24(35)16-38-22-9-6-8-19-25(22)27(37)30(26(19)36)20-12-10-18(32)15-21(20)33;1-2-31-11-12-32-10-4-5-14(26)13-23-16-7-3-6-15-19(16)22(30)25(21(15)29)17-8-9-18(27)24-20(17)28/h4-9,12,18,20-21H,3,13-17,19,22H2,1-2H3;4-8,10,12,17-19H,3,13-16,20H2,1-2H3,(H,36,40);6,8-9,20H,2-5,7,10-16H2,1H3,(H,28,34)(H,29,35);3,6-7,17,23H,2,4-5,8-13H2,1H3,(H,24,27,28) |
| InChIKey | UKGWSVKGOIZBRI-UHFFFAOYSA-N |
| XLogP | 12.67 |
| TPSA | 406.64 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2079.28 |
| LogP ≤ 5 | 12.67 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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'} |
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