(3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate

C105H122Cl2F2N20O12 — CID 158685890

About (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate

(3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 158685890) has the molecular formula C105H122Cl2F2N20O12 and a molecular weight of 1965.16 g/mol. Its IUPAC name is (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate
• PubChem CID: 158685890
• Molecular Formula: C105H122Cl2F2N20O12
• Molecular Weight: 1965.16 g/mol
• Exact Mass: 1962.89
• IUPAC Name: (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate
• SMILES: CC(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCC(C(=O)O)CC4)CC3(C)C)nc12.COC(=O)C1CCC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)C)c4n3)C(C)(C)C2)CC1.C[C@@H]1C(=O)NCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1.C[C@H]1C(=O)NCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1
• InChI: InChI=1S/C31H38ClN5O4.C30H36ClN5O4.2C22H24FN5O2/c1-19(2)24-16-25(20-10-12-23(32)13-11-20)34-37-17-26(33-27(24)37)29(39)36-15-14-35(18-31(36,3)4)28(38)21-6-8-22(9-7-21)30(40)41-5;1-18(2)23-15-24(19-9-11-22(31)12-10-19)33-36-16-25(32-26(23)36)28(38)35-14-13-34(17-30(35,3)4)27(37)20-5-7-21(8-6-20)29(39)40;2*1-13-20(29)24-9-10-27(13)21(30)18-12-28-19(25-18)16(22(2,3)4)11-17(26-28)14-5-7-15(23)8-6-14/h10-13,16-17,19,21-22H,6-9,14-15,18H2,1-5H3;9-12,15-16,18,20-21H,5-8,13-14,17H2,1-4H3,(H,39,40);2*5-8,11-13H,9-10H2,1-4H3,(H,24,29)/t;;2*13-/m..10/s1
• InChIKey: IFSPGAUPBVYNDM-RLOANGSQSA-N
• XLogP: 15.93
• TPSA: 364.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.16
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate?

The IUPAC name of (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate (CID 158685890) is (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate?

The canonical SMILES for (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate is CC(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCC(C(=O)O)CC4)CC3(C)C)nc12.COC(=O)C1CCC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)C)c4n3)C(C)(C)C2)CC1.C[C@@H]1C(=O)NCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1.C[C@H]1C(=O)NCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1.

What is the InChIKey of (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate?

The InChIKey is IFSPGAUPBVYNDM-RLOANGSQSA-N. The full InChI is InChI=1S/C31H38ClN5O4.C30H36ClN5O4.2C22H24FN5O2/c1-19(2)24-16-25(20-10-12-23(32)13-11-20)34-37-17-26(33-27(24)37)29(39)36-15-14-35(18-31(36,3)4)28(38)21-6-8-22(9-7-21)30(40)41-5;1-18(2)23-15-24(19-9-11-22(31)12-10-19)33-36-16-25(32-26(23)36)28(38)35-14-13-34(17-30(35,3)4)27(37)20-5-7-21(8-6-20)29(39)40;2*1-13-20(29)24-9-10-27(13)21(30)18-12-28-19(25-18)16(22(2,3)4)11-17(26-28)14-5-7-15(23)8-6-14/h10-13,16-17,19,21-22H,6-9,14-15,18H2,1-5H3;9-12,15-16,18,20-21H,5-8,13-14,17H2,1-4H3,(H,39,40);2*5-8,11-13H,9-10H2,1-4H3,(H,24,29)/t;;2*13-/m..10/s1.

What are the key properties of (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate?

(3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 1965.16 g/mol, XLogP of 15.93, 14 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158685890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).