4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate

C93H119ClF3N15O12 — CID 159364433

About 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate

4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate (PubChem CID 159364433) has the molecular formula C93H119ClF3N15O12 and a molecular weight of 1731.51 g/mol. Its IUPAC name is 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 159364433
• Molecular Formula: C93H119ClF3N15O12
• Molecular Weight: 1731.51 g/mol
• Exact Mass: 1729.88
• IUPAC Name: 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate
• SMILES: CC(C)(C)c1cc(C2CCC(F)(F)CC2)nn2cc(C(=O)N3CCN(C(=O)C4CCC(C(=O)O)CC4)CC3(C)C)nc12.CCOC(=O)/C=C/C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1.COC(=O)C1(C)CCC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)CC1
• InChI: InChI=1S/C33H42ClN5O4.C31H43F2N5O4.C29H34FN5O4/c1-31(2,3)24-18-25(21-8-10-23(34)11-9-21)36-39-19-26(35-27(24)39)29(41)38-17-16-37(20-32(38,4)5)28(40)22-12-14-33(6,15-13-22)30(42)43-7;1-29(2,3)22-16-23(19-10-12-31(32,33)13-11-19)35-38-17-24(34-25(22)38)27(40)37-15-14-36(18-30(37,4)5)26(39)20-6-8-21(9-7-20)28(41)42;1-7-39-25(37)13-12-24(36)33-14-15-34(29(5,6)18-33)27(38)23-17-35-26(31-23)21(28(2,3)4)16-22(32-35)19-8-10-20(30)11-9-19/h8-11,18-19,22H,12-17,20H2,1-7H3;16-17,19-21H,6-15,18H2,1-5H3,(H,41,42);8-13,16-17H,7,14-15,18H2,1-6H3/b;;13-12+
• InChIKey: LIYHQOSNZYHGCU-MBHWQYNBSA-N
• XLogP: 15.07
• TPSA: 302.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.51
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate (CID 159364433) is 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate is CC(C)(C)c1cc(C2CCC(F)(F)CC2)nn2cc(C(=O)N3CCN(C(=O)C4CCC(C(=O)O)CC4)CC3(C)C)nc12.CCOC(=O)/C=C/C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1.COC(=O)C1(C)CCC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)CC1.

What is the InChIKey of 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate?

The InChIKey is LIYHQOSNZYHGCU-MBHWQYNBSA-N. The full InChI is InChI=1S/C33H42ClN5O4.C31H43F2N5O4.C29H34FN5O4/c1-31(2,3)24-18-25(21-8-10-23(34)11-9-21)36-39-19-26(35-27(24)39)29(41)38-17-16-37(20-32(38,4)5)28(40)22-12-14-33(6,15-13-22)30(42)43-7;1-29(2,3)22-16-23(19-10-12-31(32,33)13-11-19)35-38-17-24(34-25(22)38)27(40)37-15-14-36(18-30(37,4)5)26(39)20-6-8-21(9-7-20)28(41)42;1-7-39-25(37)13-12-24(36)33-14-15-34(29(5,6)18-33)27(38)23-17-35-26(31-23)21(28(2,3)4)16-22(32-35)19-8-10-20(30)11-9-19/h8-11,18-19,22H,12-17,20H2,1-7H3;16-17,19-21H,6-15,18H2,1-5H3,(H,41,42);8-13,16-17H,7,14-15,18H2,1-6H3/b;;13-12+.

What are the key properties of 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate?

4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 1731.51 g/mol, XLogP of 15.07, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;ethyl (E)-4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobut-2-enoate;methyl 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 159364433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).