[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
C109H122F4N24O11 — CID 158047380
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCCO4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccno4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccon4)CC3(C)C)nc12
InChIInChI=1S/C28H34FN5O3.C27H30FN7O2.2C27H29FN6O3/c1-27(2,3)20-15-21(18-8-10-19(29)11-9-18)31-34-16-22(30-24(20)34)25(35)33-13-12-32(17-28(33,4)5)26(36)23-7-6-14-37-23;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;1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)30-34-15-22(29-23(19)34)25(36)33-12-11-32(16-27(33,4)5)24(35)20-10-13-37-31-20;1-26(2,3)19-14-20(17-6-8-18(28)9-7-17)31-34-15-21(30-23(19)34)24(35)33-13-12-32(16-27(33,4)5)25(36)22-10-11-29-37-22/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3;6-11,14-15H,12-13,16H2,1-5H3,(H,29,31);6-10,13-15H,11-12,16H2,1-5H3;6-11,14-15H,12-13,16H2,1-5H3
InChIKeyFJBQAGYZDRIMCX-UHFFFAOYSA-N
MW2020.32 g/mol
LogP16.40
Rot. Bonds12
About [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 158047380) has the molecular formula C109H122F4N24O11 and a molecular weight of 2020.32 g/mol. Its IUPAC name is [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone |
|---|---|
| PubChem CID | 158047380 |
| Molecular Formula | C109H122F4N24O11 |
| Molecular Weight | 2020.32 g/mol |
| Exact Mass | 2018.97 |
| IUPAC Name | [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone |
| SMILES | CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCCO4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccno4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccon4)CC3(C)C)nc12 |
| InChI | InChI=1S/C28H34FN5O3.C27H30FN7O2.2C27H29FN6O3/c1-27(2,3)20-15-21(18-8-10-19(29)11-9-18)31-34-16-22(30-24(20)34)25(35)33-13-12-32(17-28(33,4)5)26(36)23-7-6-14-37-23;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;1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)30-34-15-22(29-23(19)34)25(36)33-12-11-32(16-27(33,4)5)24(35)20-10-13-37-31-20;1-26(2,3)19-14-20(17-6-8-18(28)9-7-17)31-34-15-21(30-23(19)34)24(35)33-13-12-32(16-27(33,4)5)25(36)22-10-11-29-37-22/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3;6-11,14-15H,12-13,16H2,1-5H3,(H,29,31);6-10,13-15H,11-12,16H2,1-5H3;6-11,14-15H,12-13,16H2,1-5H3 |
| InChIKey | FJBQAGYZDRIMCX-UHFFFAOYSA-N |
| XLogP | 16.40 |
| TPSA | 373.21 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2020.32 |
| LogP ≤ 5 | 16.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 158047380) is [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCCO4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccno4)CC3(C)C)nc12.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccon4)CC3(C)C)nc12.
What is the InChIKey of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is FJBQAGYZDRIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3.C27H30FN7O2.2C27H29FN6O3/c1-27(2,3)20-15-21(18-8-10-19(29)11-9-18)31-34-16-22(30-24(20)34)25(35)33-13-12-32(17-28(33,4)5)26(36)23-7-6-14-37-23;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;1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)30-34-15-22(29-23(19)34)25(36)33-12-11-32(16-27(33,4)5)24(35)20-10-13-37-31-20;1-26(2,3)19-14-20(17-6-8-18(28)9-7-17)31-34-15-21(30-23(19)34)24(35)33-13-12-32(16-27(33,4)5)25(36)22-10-11-29-37-22/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3;6-11,14-15H,12-13,16H2,1-5H3,(H,29,31);6-10,13-15H,11-12,16H2,1-5H3;6-11,14-15H,12-13,16H2,1-5H3.
What are the key properties of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 2020.32 g/mol, XLogP of 16.40, 12 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-3-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone;[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 158047380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158047380 — identifiers, structure, computed properties (public domain)
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