4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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

C96H125Cl2F2N15O12 — CID 160952879

About 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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 160952879) has the molecular formula C96H125Cl2F2N15O12 and a molecular weight of 1790.05 g/mol. Its IUPAC name is 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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: 160952879
• Molecular Formula: C96H125Cl2F2N15O12
• Molecular Weight: 1790.05 g/mol
• Exact Mass: 1787.90
• IUPAC Name: 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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.CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)CC1.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.C32H40ClN5O4.C31H43F2N5O4/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;1-30(2,3)23-17-24(20-7-9-22(33)10-8-20)35-38-18-25(34-26(23)38)28(40)37-16-15-36(19-31(37,4)5)27(39)21-11-13-32(6,14-12-21)29(41)42;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/h8-11,18-19,22H,12-17,20H2,1-7H3;7-10,17-18,21H,11-16,19H2,1-6H3,(H,41,42);16-17,19-21H,6-15,18H2,1-5H3,(H,41,42)
• InChIKey: SVZODLPDRMPAGD-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 313.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.05
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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 160952879) is 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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.CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)CC1.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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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 SVZODLPDRMPAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O4.C32H40ClN5O4.C31H43F2N5O4/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;1-30(2,3)23-17-24(20-7-9-22(33)10-8-20)35-38-18-25(34-26(23)38)28(40)37-16-15-36(19-31(37,4)5)27(39)21-11-13-32(6,14-12-21)29(41)42;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/h8-11,18-19,22H,12-17,20H2,1-7H3;7-10,17-18,21H,11-16,19H2,1-6H3,(H,41,42);16-17,19-21H,6-15,18H2,1-5H3,(H,41,42).

What are the key properties of 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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 1790.05 g/mol, XLogP of 16.74, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;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;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 160952879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).