Lithium;1,3-dichloro-5-iodobenzene;3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;morpholine;sulfane;hydroxide;hydrate
C107H102BrCl8F15ILiN22O18S2 — CID 163509589
Data last refreshed: (MolForge compound catalog, from PubChem)
About Lithium;1,3-dichloro-5-iodobenzene;3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;morpholine;sulfane;hydroxide;hydrate
Lithium;1,3-dichloro-5-iodobenzene;3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;morpholine;sulfane;hydroxide;hydrate (PubChem CID 163509589) has the molecular formula C107H102BrCl8F15ILiN22O18S2 and a molecular weight of 2830.61 g/mol. Its IUPAC name is lithium;1,3-dichloro-5-iodobenzene;3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;morpholine;sulfane;hydroxide;hydrate.
Molecular Properties
| Compound Name | Lithium;1,3-dichloro-5-iodobenzene;3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;morpholine;sulfane;hydroxide;hydrate |
|---|---|
| PubChem CID | 163509589 |
| Molecular Formula | C107H102BrCl8F15ILiN22O18S2 |
| Molecular Weight | 2830.61 g/mol |
| Exact Mass | 2824.28 |
| IUPAC Name | lithium;1,3-dichloro-5-iodobenzene;3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine;ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;methyl 3-(3,5-dichlorophenyl)-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;morpholine;sulfane;hydroxide;hydrate |
| SMILES | C1COCCN1.CCOC(=O)c1cnn2cc(C(F)(F)F)nc2c1Br.CCOC(=O)c1cnn2cc(C(F)(F)F)nc2c1N1CCOCC1.COC(=O)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)nc2c1N1CCOCC1.Clc1cc(Cl)cc(I)c1.N[C@H]1CCOc2ccccc21.O.O=C(N[C@H]1CCOc2ccccc21)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)nc2c1N1CCOCC1.O=C(O)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)nc2c1N1CCOCC1.S.S.[Li+].[OH-] |
| InChI | InChI=1S/C27H22Cl2F3N5O3.C19H15Cl2F3N4O3.C18H13Cl2F3N4O3.C14H15F3N4O3.C10H7BrF3N3O2.C9H11NO.C6H3Cl2I.C4H9NO.Li.2H2O.2H2S/c28-16-11-15(12-17(29)13-16)22-24(27(30,31)32)35-25-23(36-6-9-39-10-7-36)19(14-33-37(22)25)26(38)34-20-5-8-40-21-4-2-1-3-18(20)21;1-30-18(29)13-9-25-28-14(10-6-11(20)8-12(21)7-10)16(19(22,23)24)26-17(28)15(13)27-2-4-31-5-3-27;19-10-5-9(6-11(20)7-10)13-15(18(21,22)23)25-16-14(26-1-3-30-4-2-26)12(17(28)29)8-24-27(13)16;1-2-24-13(22)9-7-18-21-8-10(14(15,16)17)19-12(21)11(9)20-3-5-23-6-4-20;1-2-19-9(18)5-3-15-17-4-6(10(12,13)14)16-8(17)7(5)11;10-8-5-6-11-9-4-2-1-3-7(8)9;7-4-1-5(8)3-6(9)2-4;1-3-6-4-2-5-1;;;;;/h1-4,11-14,20H,5-10H2,(H,34,38);6-9H,2-5H2,1H3;5-8H,1-4H2,(H,28,29);7-8H,2-6H2,1H3;3-4H,2H2,1H3;1-4,8H,5-6,10H2;1-3H;5H,1-4H2;;4*1H2/q;;;;;;;;+1;;;;/p-1/t20-;;;;;8-;;;;;;;/m0....0......./s1 |
| InChIKey | WOZKIMIJCNHSQD-AMCXBVSPSA-M |
| XLogP | 19.76 |
| TPSA | 473.37 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 175 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2830.61 |
| LogP ≤ 5 | 19.76 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 163509589 — identifiers, structure, computed properties (public domain)
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