C164H173Br2ClF15I4N29O18Si — CID 158248575
3-bromoimidazo[1,2-b]pyridazine;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;tert-butyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-ethynylimidazo[1,2-b]pyridazine;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-imidazo[1,2-b]pyridazin-3-ylethynyl(trimethyl)silane;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;3-iodo-4-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]benzamide;1-methyl-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 158248575) has the molecular formula C164H173Br2ClF15I4N29O18Si and a molecular weight of 3854.31 g/mol. Its IUPAC name is 3-bromoimidazo[1,2-b]pyridazine;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;tert-butyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-ethynylimidazo[1,2-b]pyridazine;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-imidazo[1,2-b]pyridazin-3-ylethynyl(trimethyl)silane;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;3-iodo-4-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]benzamide;1-methyl-4-nitro-2-(trifluoromethyl)benzene.
| Compound Name | 3-bromoimidazo[1,2-b]pyridazine;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;tert-butyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-ethynylimidazo[1,2-b]pyridazine;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-imidazo[1,2-b]pyridazin-3-ylethynyl(trimethyl)silane;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;3-iodo-4-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]benzamide;1-methyl-4-nitro-2-(trifluoromethyl)benzene |
|---|---|
| PubChem CID | 158248575 |
| Molecular Formula | C164H173Br2ClF15I4N29O18Si |
| Molecular Weight | 3854.31 g/mol |
| Exact Mass | 3849.73 |
| IUPAC Name | 3-bromoimidazo[1,2-b]pyridazine;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;tert-butyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-ethynylimidazo[1,2-b]pyridazine;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-imidazo[1,2-b]pyridazin-3-ylethynyl(trimethyl)silane;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;3-iodo-4-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]benzamide;1-methyl-4-nitro-2-(trifluoromethyl)benzene |
| SMILES | Brc1cnc2cccnn12.C#Cc1cnc2cccnn12.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.C[Si](C)(C)C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc1I.Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C)c2)cc1I.Cc1ccc(C(=O)O)cc1I.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1 |
| InChI | InChI=1S/C28H25F3N6O.C25H32IN3O3.C20H24IN3O.C17H22F3N3O4.C17H24F3N3O2.C11H13N3Si.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO2.C8H7IO2.C8H5N3.C6H4BrN3/c1-19-4-5-21(15-20(19)7-9-24-17-33-26-3-2-10-34-37(24)26)27(38)35-23-8-6-22(25(16-23)28(29,30)31)18-36-13-11-32-12-14-36;1-17-6-7-19(15-22(17)26)23(30)27-21-9-8-20(18(2)14-21)16-28-10-12-29(13-11-28)24(31)32-25(3,4)5;1-14-3-4-16(12-19(14)21)20(25)23-18-6-5-17(15(2)11-18)13-24-9-7-22-8-10-24;1-16(2,3)27-15(24)22-8-6-21(7-9-22)11-12-4-5-13(23(25)26)10-14(12)17(18,19)20;1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-13(21)10-14(12)17(18,19)20;1-15(2,3)8-6-10-9-12-11-5-4-7-13-14(10)11;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;7-5-4-8-6-2-1-3-9-10(5)6/h2-6,8,10,15-17,32H,11-14,18H2,1H3,(H,35,38);6-9,14-15H,10-13,16H2,1-5H3,(H,27,30);3-6,11-12,22H,7-10,13H2,1-2H3,(H,23,25);4-5,10H,6-9,11H2,1-3H3;4-5,10H,6-9,11,21H2,1-3H3;4-5,7,9H,1-3H3;1-3H,4H2;2-4H,1H3;2-4H,1H3;2-4H,1H3,(H,10,11);1,3-6H;1-4H |
| InChIKey | GGKVVROMMITSLW-UHFFFAOYSA-N |
| XLogP | 35.77 |
| TPSA | 546.75 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3854.31 |
| LogP ≤ 5 | 35.77 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|