4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
C106H124Cl3F3N26O8 — CID 158841991
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)=NC1.Cc1cc(C(=O)N2CCN(C(=O)c3cn4nc(C5CCC(F)(F)CC5)cc(C(C)(C)C)c4n3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C28H32ClN7O2.C28H37F2N7O2.C27H30ClN7O2.C23H25ClFN5O2/c1-17-14-30-23(31-17)26(38)34-11-12-35(28(5,6)16-34)25(37)22-15-36-24(32-22)20(27(2,3)4)13-21(33-36)18-7-9-19(29)10-8-18;1-17-13-21(33-32-17)24(38)35-11-12-36(27(5,6)16-35)25(39)22-15-37-23(31-22)19(26(2,3)4)14-20(34-37)18-7-9-28(29,30)10-8-18;1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20;1-22(2,3)14-11-17(13-6-7-16(25)15(24)10-13)28-30-12-18(27-19(14)30)20(31)29-9-8-26-21(32)23(29,4)5/h7-10,13,15H,11-12,14,16H2,1-6H3;13-15,18H,7-12,16H2,1-6H3,(H,32,33);6-11,14-15H,12-13,16H2,1-5H3,(H,29,31);6-7,10-12H,8-9H2,1-5H3,(H,26,32)
InChIKeyIYIYEOPQFCUXIK-UHFFFAOYSA-N
MW2053.68 g/mol
LogP17.30
Rot. Bonds11
About 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 158841991) has the molecular formula C106H124Cl3F3N26O8 and a molecular weight of 2053.68 g/mol. Its IUPAC name is 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
Molecular Properties
| Compound Name | 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone |
|---|---|
| PubChem CID | 158841991 |
| Molecular Formula | C106H124Cl3F3N26O8 |
| Molecular Weight | 2053.68 g/mol |
| Exact Mass | 2050.91 |
| IUPAC Name | 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone |
| SMILES | CC(C)(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)=NC1.Cc1cc(C(=O)N2CCN(C(=O)c3cn4nc(C5CCC(F)(F)CC5)cc(C(C)(C)C)c4n3)C(C)(C)C2)n[nH]1 |
| InChI | InChI=1S/C28H32ClN7O2.C28H37F2N7O2.C27H30ClN7O2.C23H25ClFN5O2/c1-17-14-30-23(31-17)26(38)34-11-12-35(28(5,6)16-34)25(37)22-15-36-24(32-22)20(27(2,3)4)13-21(33-36)18-7-9-19(29)10-8-18;1-17-13-21(33-32-17)24(38)35-11-12-36(27(5,6)16-35)25(39)22-15-37-23(31-22)19(26(2,3)4)14-20(34-37)18-7-9-28(29,30)10-8-18;1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20;1-22(2,3)14-11-17(13-6-7-16(25)15(24)10-13)28-30-12-18(27-19(14)30)20(31)29-9-8-26-21(32)23(29,4)5/h7-10,13,15H,11-12,14,16H2,1-6H3;13-15,18H,7-12,16H2,1-6H3,(H,32,33);6-11,14-15H,12-13,16H2,1-5H3,(H,29,31);6-7,10-12H,8-9H2,1-5H3,(H,26,32) |
| InChIKey | IYIYEOPQFCUXIK-UHFFFAOYSA-N |
| XLogP | 17.30 |
| TPSA | 374.11 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2053.68 |
| LogP ≤ 5 | 17.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 158841991) is 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)=NC1.Cc1cc(C(=O)N2CCN(C(=O)c3cn4nc(C5CCC(F)(F)CC5)cc(C(C)(C)C)c4n3)C(C)(C)C2)n[nH]1.
What is the InChIKey of 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is IYIYEOPQFCUXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2.C28H37F2N7O2.C27H30ClN7O2.C23H25ClFN5O2/c1-17-14-30-23(31-17)26(38)34-11-12-35(28(5,6)16-34)25(37)22-15-36-24(32-22)20(27(2,3)4)13-21(33-36)18-7-9-19(29)10-8-18;1-17-13-21(33-32-17)24(38)35-11-12-36(27(5,6)16-35)25(39)22-15-37-23(31-22)19(26(2,3)4)14-20(34-37)18-7-9-28(29,30)10-8-18;1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20;1-22(2,3)14-11-17(13-6-7-16(25)15(24)10-13)28-30-12-18(27-19(14)30)20(31)29-9-8-26-21(32)23(29,4)5/h7-10,13,15H,11-12,14,16H2,1-6H3;13-15,18H,7-12,16H2,1-6H3,(H,32,33);6-11,14-15H,12-13,16H2,1-5H3,(H,29,31);6-7,10-12H,8-9H2,1-5H3,(H,26,32).
What are the key properties of 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 2053.68 g/mol, XLogP of 17.30, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 158841991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158841991 — identifiers, structure, computed properties (public domain)
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