[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone
C115H130F3N27O9 — CID 158152414
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone
SMILESCC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)=NC1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccccn5)CC4(C)C)cn3n2)c1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5ncccn5)CC4(C)C)cn3n2)c1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5nnc(C)o5)CC4(C)C)cn3n2)c1
InChIInChI=1S/C30H34N6O2.C29H33N7O2.C28H30F3N7O2.C28H33N7O3/c1-20-10-9-11-21(16-20)24-17-22(29(2,3)4)26-32-25(18-36(26)33-24)28(38)35-15-14-34(19-30(35,5)6)27(37)23-12-7-8-13-31-23;1-19-9-7-10-20(15-19)22-16-21(28(2,3)4)25-32-23(17-36(25)33-22)26(37)35-14-13-34(18-29(35,5)6)27(38)24-30-11-8-12-31-24;1-16(2)20-12-21(18-6-8-19(9-7-18)28(29,30)31)35-38-14-22(34-24(20)38)25(39)37-11-10-36(15-27(37,4)5)26(40)23-32-13-17(3)33-23;1-17-9-8-10-19(13-17)21-14-20(27(3,4)5)23-29-22(15-35(23)32-21)25(36)34-12-11-33(16-28(34,6)7)26(37)24-31-30-18(2)38-24/h7-13,16-18H,14-15,19H2,1-6H3;7-12,15-17H,13-14,18H2,1-6H3;6-9,12,14,16H,10-11,13,15H2,1-5H3;8-10,13-15H,11-12,16H2,1-7H3
InChIKeyFVGTULAXEKWNBW-UHFFFAOYSA-N
MW2091.48 g/mol
LogP17.49
Rot. Bonds13
About [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone
[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone (PubChem CID 158152414) has the molecular formula C115H130F3N27O9 and a molecular weight of 2091.48 g/mol. Its IUPAC name is [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone |
|---|---|
| PubChem CID | 158152414 |
| Molecular Formula | C115H130F3N27O9 |
| Molecular Weight | 2091.48 g/mol |
| Exact Mass | 2090.05 |
| IUPAC Name | [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone |
| SMILES | CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)=NC1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccccn5)CC4(C)C)cn3n2)c1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5ncccn5)CC4(C)C)cn3n2)c1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5nnc(C)o5)CC4(C)C)cn3n2)c1 |
| InChI | InChI=1S/C30H34N6O2.C29H33N7O2.C28H30F3N7O2.C28H33N7O3/c1-20-10-9-11-21(16-20)24-17-22(29(2,3)4)26-32-25(18-36(26)33-24)28(38)35-15-14-34(19-30(35,5)6)27(37)23-12-7-8-13-31-23;1-19-9-7-10-20(15-19)22-16-21(28(2,3)4)25-32-23(17-36(25)33-22)26(37)35-14-13-34(18-29(35,5)6)27(38)24-30-11-8-12-31-24;1-16(2)20-12-21(18-6-8-19(9-7-18)28(29,30)31)35-38-14-22(34-24(20)38)25(39)37-11-10-36(15-27(37,4)5)26(40)23-32-13-17(3)33-23;1-17-9-8-10-19(13-17)21-14-20(27(3,4)5)23-29-22(15-35(23)32-21)25(36)34-12-11-33(16-28(34,6)7)26(37)24-31-30-18(2)38-24/h7-13,16-18H,14-15,19H2,1-6H3;7-12,15-17H,13-14,18H2,1-6H3;6-9,12,14,16H,10-11,13,15H2,1-5H3;8-10,13-15H,11-12,16H2,1-7H3 |
| InChIKey | FVGTULAXEKWNBW-UHFFFAOYSA-N |
| XLogP | 17.49 |
| TPSA | 385.55 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 154 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2091.48 |
| LogP ≤ 5 | 17.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?
The IUPAC name of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone (CID 158152414) is [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone.
What is the SMILES notation for [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?
The canonical SMILES for [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone is CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)=NC1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccccn5)CC4(C)C)cn3n2)c1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5ncccn5)CC4(C)C)cn3n2)c1.Cc1cccc(-c2cc(C(C)(C)C)c3nc(C(=O)N4CCN(C(=O)c5nnc(C)o5)CC4(C)C)cn3n2)c1.
What is the InChIKey of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?
The InChIKey is FVGTULAXEKWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2.C29H33N7O2.C28H30F3N7O2.C28H33N7O3/c1-20-10-9-11-21(16-20)24-17-22(29(2,3)4)26-32-25(18-36(26)33-24)28(38)35-15-14-34(19-30(35,5)6)27(37)23-12-7-8-13-31-23;1-19-9-7-10-20(15-19)22-16-21(28(2,3)4)25-32-23(17-36(25)33-22)26(37)35-14-13-34(18-29(35,5)6)27(38)24-30-11-8-12-31-24;1-16(2)20-12-21(18-6-8-19(9-7-18)28(29,30)31)35-38-14-22(34-24(20)38)25(39)37-11-10-36(15-27(37,4)5)26(40)23-32-13-17(3)33-23;1-17-9-8-10-19(13-17)21-14-20(27(3,4)5)23-29-22(15-35(23)32-21)25(36)34-12-11-33(16-28(34,6)7)26(37)24-31-30-18(2)38-24/h7-13,16-18H,14-15,19H2,1-6H3;7-12,15-17H,13-14,18H2,1-6H3;6-9,12,14,16H,10-11,13,15H2,1-5H3;8-10,13-15H,11-12,16H2,1-7H3.
What are the key properties of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone?
[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone has a molecular weight of 2091.48 g/mol, XLogP of 17.49, 13 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone;[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]methanone is sourced from PubChem (CID 158152414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158152414 — identifiers, structure, computed properties (public domain)
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