benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate

C114H105F20N23O12 — CID 158828442

About benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate

benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate (PubChem CID 158828442) has the molecular formula C114H105F20N23O12 and a molecular weight of 2369.20 g/mol. Its IUPAC name is benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate
• PubChem CID: 158828442
• Molecular Formula: C114H105F20N23O12
• Molecular Weight: 2369.20 g/mol
• Exact Mass: 2367.80
• IUPAC Name: benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate
• SMILES: CCOC1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.COC(=O)[C@@H]1C[C@@H](C)CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccc1.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCCCC1CO.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCN(C(=O)N2CCCCC2)CC1
• InChI: InChI=1S/C27H23F4N5O3.C24H24F4N6O2.C22H20F4N4O3.C21H20F4N4O2.C20H18F4N4O2/c1-17-14-34(11-12-35(17)26(38)39-16-18-5-3-2-4-6-18)25(37)23-15-36-24(32-23)21(27(29,30)31)13-22(33-36)19-7-9-20(28)10-8-19;25-17-6-4-16(5-7-17)19-14-18(24(26,27)28)21-29-20(15-34(21)30-19)22(35)31-10-12-33(13-11-31)23(36)32-8-2-1-3-9-32;1-12-7-14(21(32)33-2)10-29(9-12)20(31)18-11-30-19(27-18)16(22(24,25)26)8-17(28-30)13-3-5-15(23)6-4-13;1-2-31-15-7-9-28(10-8-15)20(30)18-12-29-19(26-18)16(21(23,24)25)11-17(27-29)13-3-5-14(22)6-4-13;21-13-6-4-12(5-7-13)16-9-15(20(22,23)24)18-25-17(10-28(18)26-16)19(30)27-8-2-1-3-14(27)11-29/h2-10,13,15,17H,11-12,14,16H2,1H3;4-7,14-15H,1-3,8-13H2;3-6,8,11-12,14H,7,9-10H2,1-2H3;3-6,11-12,15H,2,7-10H2,1H3;4-7,9-10,14,29H,1-3,8,11H2/t17-;;12-,14-;;/m0.1../s1
• InChIKey: IWSZIBYAEFURGH-BYHUVQGHSA-N
• XLogP: 20.52
• TPSA: 361.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2369.20
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate?

The IUPAC name of benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate (CID 158828442) is benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate.

What is the SMILES notation for benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate?

The canonical SMILES for benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate is CCOC1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CC1.COC(=O)[C@@H]1C[C@@H](C)CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccc1.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCCCC1CO.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCN(C(=O)N2CCCCC2)CC1.

What is the InChIKey of benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate?

The InChIKey is IWSZIBYAEFURGH-BYHUVQGHSA-N. The full InChI is InChI=1S/C27H23F4N5O3.C24H24F4N6O2.C22H20F4N4O3.C21H20F4N4O2.C20H18F4N4O2/c1-17-14-34(11-12-35(17)26(38)39-16-18-5-3-2-4-6-18)25(37)23-15-36-24(32-23)21(27(29,30)31)13-22(33-36)19-7-9-20(28)10-8-19;25-17-6-4-16(5-7-17)19-14-18(24(26,27)28)21-29-20(15-34(21)30-19)22(35)31-10-12-33(13-11-31)23(36)32-8-2-1-3-9-32;1-12-7-14(21(32)33-2)10-29(9-12)20(31)18-11-30-19(27-18)16(22(24,25)26)8-17(28-30)13-3-5-15(23)6-4-13;1-2-31-15-7-9-28(10-8-15)20(30)18-12-29-19(26-18)16(21(23,24)25)11-17(27-29)13-3-5-14(22)6-4-13;21-13-6-4-12(5-7-13)16-9-15(20(22,23)24)18-25-17(10-28(18)26-16)19(30)27-8-2-1-3-14(27)11-29/h2-10,13,15,17H,11-12,14,16H2,1H3;4-7,14-15H,1-3,8-13H2;3-6,8,11-12,14H,7,9-10H2,1-2H3;3-6,11-12,15H,2,7-10H2,1H3;4-7,9-10,14,29H,1-3,8,11H2/t17-;;12-,14-;;/m0.1../s1.

What are the key properties of benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate?

benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate has a molecular weight of 2369.20 g/mol, XLogP of 20.52, 16 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;(4-ethoxypiperidin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone;methyl (3R,5R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5-methylpiperidine-3-carboxylate is sourced from PubChem (CID 158828442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).