[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone
C84H87F12N19O7 — CID 158520444
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccncn4)CC3(C)C)nc12
InChIInChI=1S/C29H31F6N5O3.C28H28F3N7O2.C27H28F3N7O2/c1-16(2)20-11-21(17-5-7-19(8-6-17)28(30,31)32)37-40-14-22(36-23(20)40)25(42)39-10-9-38(15-26(39,3)4)24(41)18-12-27(43,13-18)29(33,34)35;1-17(2)20-13-22(18-5-7-19(8-6-18)28(29,30)31)35-38-14-23(34-24(20)38)26(40)37-12-11-36(15-27(37,3)4)25(39)21-9-10-32-16-33-21;1-16(2)19-13-21(17-5-7-18(8-6-17)27(28,29)30)34-37-14-22(32-23(19)37)25(39)36-12-11-35(15-26(36,3)4)24(38)20-9-10-31-33-20/h5-8,11,14,16,18,43H,9-10,12-13,15H2,1-4H3;5-10,13-14,16-17H,11-12,15H2,1-4H3;5-10,13-14,16H,11-12,15H2,1-4H3,(H,31,33)
InChIKeyHMDOHPCFXKLUAT-UHFFFAOYSA-N
MW1702.72 g/mol
LogP14.65
Rot. Bonds12
About [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone
[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 158520444) has the molecular formula C84H87F12N19O7 and a molecular weight of 1702.72 g/mol. Its IUPAC name is [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone.
Molecular Properties
| Compound Name | [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone |
|---|---|
| PubChem CID | 158520444 |
| Molecular Formula | C84H87F12N19O7 |
| Molecular Weight | 1702.72 g/mol |
| Exact Mass | 1701.68 |
| IUPAC Name | [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone |
| SMILES | CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccncn4)CC3(C)C)nc12 |
| InChI | InChI=1S/C29H31F6N5O3.C28H28F3N7O2.C27H28F3N7O2/c1-16(2)20-11-21(17-5-7-19(8-6-17)28(30,31)32)37-40-14-22(36-23(20)40)25(42)39-10-9-38(15-26(39,3)4)24(41)18-12-27(43,13-18)29(33,34)35;1-17(2)20-13-22(18-5-7-19(8-6-18)28(29,30)31)35-38-14-23(34-24(20)38)26(40)37-12-11-36(15-27(37,3)4)25(39)21-9-10-32-16-33-21;1-16(2)19-13-21(17-5-7-18(8-6-17)27(28,29)30)34-37-14-22(32-23(19)37)25(39)36-12-11-35(15-26(36,3)4)24(38)20-9-10-31-33-20/h5-8,11,14,16,18,43H,9-10,12-13,15H2,1-4H3;5-10,13-14,16-17H,11-12,15H2,1-4H3;5-10,13-14,16H,11-12,15H2,1-4H3,(H,31,33) |
| InChIKey | HMDOHPCFXKLUAT-UHFFFAOYSA-N |
| XLogP | 14.65 |
| TPSA | 287.12 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1702.72 |
| LogP ≤ 5 | 14.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone (CID 158520444) is [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone is CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccncn4)CC3(C)C)nc12.
What is the InChIKey of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is HMDOHPCFXKLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O3.C28H28F3N7O2.C27H28F3N7O2/c1-16(2)20-11-21(17-5-7-19(8-6-17)28(30,31)32)37-40-14-22(36-23(20)40)25(42)39-10-9-38(15-26(39,3)4)24(41)18-12-27(43,13-18)29(33,34)35;1-17(2)20-13-22(18-5-7-19(8-6-18)28(29,30)31)35-38-14-23(34-24(20)38)26(40)37-12-11-36(15-27(37,3)4)25(39)21-9-10-32-16-33-21;1-16(2)19-13-21(17-5-7-18(8-6-17)27(28,29)30)34-37-14-22(32-23(19)37)25(39)36-12-11-35(15-26(36,3)4)24(38)20-9-10-31-33-20/h5-8,11,14,16,18,43H,9-10,12-13,15H2,1-4H3;5-10,13-14,16-17H,11-12,15H2,1-4H3;5-10,13-14,16H,11-12,15H2,1-4H3,(H,31,33).
What are the key properties of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 1702.72 g/mol, XLogP of 14.65, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 158520444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158520444 — identifiers, structure, computed properties (public domain)
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