Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

C₉₆H₉₂F₁₆N₂₀O₁₂ — CID 157320275

About Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (PubChem CID 157320275) has the molecular formula C₉₆H₉₂F₁₆N₂₀O₁₂ and a molecular weight of 2021.89 g/mol. Its IUPAC name is benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

Molecular Properties

• Compound Name: Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
• PubChem CID: 157320275
• Molecular Formula: C₉₆H₉₂F₁₆N₂₀O₁₂
• Molecular Weight: 2021.89 g/mol
• Exact Mass: 2020.69
• IUPAC Name: benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
• SMILES: CC(C)(C)C[C@@H](O)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.CC(C)(C)OC(=O)CN1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.CCOC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.O=C(OCc1ccccc1)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1
• InChI: InChI=1S/C26H21F4N5O3.C25H27F4N5O3.C24H25F4N5O3.C21H19F4N5O3/c27-19-8-6-18(7-9-19)21-14-20(26(28,29)30)23-31-22(15-35(23)32-21)24(36)33-10-12-34(13-11-33)25(37)38-16-17-4-2-1-3-5-17;1-24(2,3)13-20(35)23(37)33-10-8-32(9-11-33)22(36)19-14-34-21(30-19)17(25(27,28)29)12-18(31-34)15-4-6-16(26)7-5-15;1-23(2,3)36-20(34)14-31-8-10-32(11-9-31)22(35)19-13-33-21(29-19)17(24(26,27)28)12-18(30-33)15-4-6-16(25)7-5-15;1-2-33-20(32)29-9-7-28(8-10-29)19(31)17-12-30-18(26-17)15(21(23,24)25)11-16(27-30)13-3-5-14(22)6-4-13/h1-9,14-15H,10-13,16H2;4-7,12,14,20,35H,8-11,13H2,1-3H3;4-7,12-13H,8-11,14H2,1-3H3;3-6,11-12H,2,7-10H2,1H3/t;20-;;/m.1../s1
• InChIKey: BEBSVDMYRPZDCJ-VPBLGSKMSA-N
• XLogP: 15.41
• TPSA: 331.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.89
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

The IUPAC name of Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (CID 157320275) is benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

What is the SMILES notation for Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

The canonical SMILES for Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is CC(C)(C)C[C@@H](O)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.CC(C)(C)OC(=O)CN1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.CCOC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.O=C(OCc1ccccc1)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.

What is the InChIKey of Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

The InChIKey is BEBSVDMYRPZDCJ-VPBLGSKMSA-N. The full InChI is InChI=1S/C26H21F4N5O3.C25H27F4N5O3.C24H25F4N5O3.C21H19F4N5O3/c27-19-8-6-18(7-9-19)21-14-20(26(28,29)30)23-31-22(15-35(23)32-21)24(36)33-10-12-34(13-11-33)25(37)38-16-17-4-2-1-3-5-17;1-24(2,3)13-20(35)23(37)33-10-8-32(9-11-33)22(36)19-14-34-21(30-19)17(25(27,28)29)12-18(31-34)15-4-6-16(26)7-5-15;1-23(2,3)36-20(34)14-31-8-10-32(11-9-31)22(35)19-13-33-21(29-19)17(24(26,27)28)12-18(30-33)15-4-6-16(25)7-5-15;1-2-33-20(32)29-9-7-28(8-10-29)19(31)17-12-30-18(26-17)15(21(23,24)25)11-16(27-30)13-3-5-14(22)6-4-13/h1-9,14-15H,10-13,16H2;4-7,12,14,20,35H,8-11,13H2,1-3H3;4-7,12-13H,8-11,14H2,1-3H3;3-6,11-12H,2,7-10H2,1H3/t;20-;;/m.1../s1.

What are the key properties of Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one has a molecular weight of 2021.89 g/mol, XLogP of 15.41, 15 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;tert-butyl 2-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]acetate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is sourced from PubChem (CID 157320275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157320275 — identifiers, structure, computed properties (public domain)

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