(4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one

C₈₁H₇₃F₁₃N₂₂O₈S — CID 160947496

About (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one

(4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 160947496) has the molecular formula C₈₁H₇₃F₁₃N₂₂O₈S and a molecular weight of 1761.66 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one
• PubChem CID: 160947496
• Molecular Formula: C₈₁H₇₃F₁₃N₂₂O₈S
• Molecular Weight: 1761.66 g/mol
• Exact Mass: 1760.55
• IUPAC Name: (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.CCS(=O)(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.Cc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C#N)CC3)nc12.O=C1NCCN2CCN(C(=O)c3cn4nc(-c5ccc(F)cc5)cc(C(F)(F)F)c4n3)CC12
• InChI: InChI=1S/C21H18F4N6O2.C21H19F4N5O2.C20H19F4N5O3S.C19H17FN6O/c22-13-3-1-12(2-4-13)15-9-14(21(23,24)25)18-27-16(10-31(18)28-15)20(33)30-8-7-29-6-5-26-19(32)17(29)11-30;1-2-18(31)28-7-9-29(10-8-28)20(32)17-12-30-19(26-17)15(21(23,24)25)11-16(27-30)13-3-5-14(22)6-4-13;1-2-33(31,32)28-9-7-27(8-10-28)19(30)17-12-29-18(25-17)15(20(22,23)24)11-16(26-29)13-3-5-14(21)6-4-13;1-13-10-16(14-2-4-15(20)5-3-14)23-26-11-17(22-18(13)26)19(27)25-8-6-24(12-21)7-9-25/h1-4,9-10,17H,5-8,11H2,(H,26,32);3-6,11-12H,2,7-10H2,1H3;3-6,11-12H,2,7-10H2,1H3;2-5,10-11H,6-9H2,1H3
• InChIKey: SVHSDEOCBIARCF-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 319.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.66
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one?

The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one (CID 160947496) is (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.CCS(=O)(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.Cc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C#N)CC3)nc12.O=C1NCCN2CCN(C(=O)c3cn4nc(-c5ccc(F)cc5)cc(C(F)(F)F)c4n3)CC12.

What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one?

The InChIKey is SVHSDEOCBIARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2.C21H19F4N5O2.C20H19F4N5O3S.C19H17FN6O/c22-13-3-1-12(2-4-13)15-9-14(21(23,24)25)18-27-16(10-31(18)28-15)20(33)30-8-7-29-6-5-26-19(32)17(29)11-30;1-2-18(31)28-7-9-29(10-8-28)20(32)17-12-30-19(26-17)15(21(23,24)25)11-16(27-30)13-3-5-14(22)6-4-13;1-2-33(31,32)28-9-7-27(8-10-28)19(30)17-12-29-18(25-17)15(20(22,23)24)11-16(26-29)13-3-5-14(21)6-4-13;1-13-10-16(14-2-4-15(20)5-3-14)23-26-11-17(22-18(13)26)19(27)25-8-6-24(12-21)7-9-25/h1-4,9-10,17H,5-8,11H2,(H,26,32);3-6,11-12H,2,7-10H2,1H3;3-6,11-12H,2,7-10H2,1H3;2-5,10-11H,6-9H2,1H3.

What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one?

(4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 1761.66 g/mol, XLogP of 9.80, 11 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylsulfonylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carbonitrile;2-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one;1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 160947496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160947496 — identifiers, structure, computed properties (public domain)

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