4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone
C101H105F6N25O9 — CID 159836220
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4=CCC=N4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ncccn4)CC3(C)C)nc12.CC(F)(F)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.Cc1nnc(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)o1
InChIInChI=1S/C27H28FN7O2.C27H29FN6O2.C26H28FN7O3.C21H20F3N5O2/c1-17(2)20-14-21(18-6-8-19(28)9-7-18)32-35-15-22(31-24(20)35)25(36)34-13-12-33(16-27(34,3)4)26(37)23-29-10-5-11-30-23;1-17(2)20-14-22(18-7-9-19(28)10-8-18)31-34-15-23(30-24(20)34)26(36)33-13-12-32(16-27(33,3)4)25(35)21-6-5-11-29-21;1-15(2)19-12-20(17-6-8-18(27)9-7-17)31-34-13-21(28-22(19)34)24(35)33-11-10-32(14-26(33,4)5)25(36)23-30-29-16(3)37-23;1-20(2)19(31)25-8-9-28(20)18(30)16-11-29-17(26-16)14(21(3,23)24)10-15(27-29)12-4-6-13(22)7-5-12/h5-11,14-15,17H,12-13,16H2,1-4H3;6-11,14-15,17H,5,12-13,16H2,1-4H3;6-9,12-13,15H,10-11,14H2,1-5H3;4-7,10-11H,8-9H2,1-3H3,(H,25,31)
InChIKeyNOCMJBLNMMWACF-UHFFFAOYSA-N
MW1927.10 g/mol
LogP14.63
Rot. Bonds15
About 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone
4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone (PubChem CID 159836220) has the molecular formula C101H105F6N25O9 and a molecular weight of 1927.10 g/mol. Its IUPAC name is 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone.
Molecular Properties
| Compound Name | 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone |
|---|---|
| PubChem CID | 159836220 |
| Molecular Formula | C101H105F6N25O9 |
| Molecular Weight | 1927.10 g/mol |
| Exact Mass | 1925.84 |
| IUPAC Name | 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone |
| SMILES | CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4=CCC=N4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ncccn4)CC3(C)C)nc12.CC(F)(F)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.Cc1nnc(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)o1 |
| InChI | InChI=1S/C27H28FN7O2.C27H29FN6O2.C26H28FN7O3.C21H20F3N5O2/c1-17(2)20-14-21(18-6-8-19(28)9-7-18)32-35-15-22(31-24(20)35)25(36)34-13-12-33(16-27(34,3)4)26(37)23-29-10-5-11-30-23;1-17(2)20-14-22(18-7-9-19(28)10-8-18)31-34-15-23(30-24(20)34)26(36)33-13-12-32(16-27(33,3)4)25(35)21-6-5-11-29-21;1-15(2)19-12-20(17-6-8-18(27)9-7-17)31-34-13-21(28-22(19)34)24(35)33-11-10-32(14-26(33,4)5)25(36)23-30-29-16(3)37-23;1-20(2)19(31)25-8-9-28(20)18(30)16-11-29-17(26-16)14(21(3,23)24)10-15(27-29)12-4-6-13(22)7-5-12/h5-11,14-15,17H,12-13,16H2,1-4H3;6-11,14-15,17H,5,12-13,16H2,1-4H3;6-9,12-13,15H,10-11,14H2,1-5H3;4-7,10-11H,8-9H2,1-3H3,(H,25,31) |
| InChIKey | NOCMJBLNMMWACF-UHFFFAOYSA-N |
| XLogP | 14.63 |
| TPSA | 369.09 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1927.10 |
| LogP ≤ 5 | 14.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone?
The IUPAC name of 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone (CID 159836220) is 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone.
What is the SMILES notation for 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone?
The canonical SMILES for 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone is CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4=CCC=N4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ncccn4)CC3(C)C)nc12.CC(F)(F)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.Cc1nnc(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)o1.
What is the InChIKey of 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone?
The InChIKey is NOCMJBLNMMWACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2.C27H29FN6O2.C26H28FN7O3.C21H20F3N5O2/c1-17(2)20-14-21(18-6-8-19(28)9-7-18)32-35-15-22(31-24(20)35)25(36)34-13-12-33(16-27(34,3)4)26(37)23-29-10-5-11-30-23;1-17(2)20-14-22(18-7-9-19(28)10-8-18)31-34-15-23(30-24(20)34)26(36)33-13-12-32(16-27(33,3)4)25(35)21-6-5-11-29-21;1-15(2)19-12-20(17-6-8-18(27)9-7-17)31-34-13-21(28-22(19)34)24(35)33-11-10-32(14-26(33,4)5)25(36)23-30-29-16(3)37-23;1-20(2)19(31)25-8-9-28(20)18(30)16-11-29-17(26-16)14(21(3,23)24)10-15(27-29)12-4-6-13(22)7-5-12/h5-11,14-15,17H,12-13,16H2,1-4H3;6-11,14-15,17H,5,12-13,16H2,1-4H3;6-9,12-13,15H,10-11,14H2,1-5H3;4-7,10-11H,8-9H2,1-3H3,(H,25,31).
What are the key properties of 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone?
4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone has a molecular weight of 1927.10 g/mol, XLogP of 14.63, 15 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3H-pyrrol-5-yl)methanone is sourced from PubChem (CID 159836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159836220 — identifiers, structure, computed properties (public domain)
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