4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride

C85H93ClF2N18O6 — CID 163924368

About 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride

4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride (PubChem CID 163924368) has the molecular formula C85H93ClF2N18O6 and a molecular weight of 1536.25 g/mol. Its IUPAC name is 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride.

Molecular Properties

• Compound Name: 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride
• PubChem CID: 163924368
• Molecular Formula: C85H93ClF2N18O6
• Molecular Weight: 1536.25 g/mol
• Exact Mass: 1534.72
• IUPAC Name: 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride
• SMILES: CCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)CC1=O.Cl.Cn1c(=O)n(C2CCC(=O)CC2=O)c2cccc(CCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21.Fc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCNCC5)n4)n3n2)c1
• InChI: InChI=1S/C42H44FN9O3.C25H26FN7.C18H22N2O3.ClH/c1-47-41-28(7-3-12-35(41)51(42(47)55)34-16-15-31(53)26-37(34)54)9-5-19-48-21-23-49(24-22-48)39-14-4-11-32(45-39)36-27-44-38-17-18-40(46-52(36)38)50-20-6-13-33(50)29-8-2-10-30(43)25-29;26-19-5-1-4-18(16-19)21-7-3-13-32(21)25-10-9-23-28-17-22(33(23)30-25)20-6-2-8-24(29-20)31-14-11-27-12-15-31;1-3-4-6-12-7-5-8-15-17(12)19(2)18(23)20(15)14-10-9-13(21)11-16(14)22;/h2-4,7-8,10-12,14,17-18,25,27,33-34H,5-6,9,13,15-16,19-24,26H2,1H3;1-2,4-6,8-10,16-17,21,27H,3,7,11-15H2;5,7-8,14H,3-4,6,9-11H2,1-2H3;1H/t33-,34?;;;/m1.../s1
• InChIKey: VMJGOAVKJVNSFI-ANSZXPNXSA-N
• XLogP: 12.19
• TPSA: 236.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.25
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride?

The IUPAC name of 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride (CID 163924368) is 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride.

What is the SMILES notation for 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride?

The canonical SMILES for 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride is CCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)CC1=O.Cl.Cn1c(=O)n(C2CCC(=O)CC2=O)c2cccc(CCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21.Fc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCNCC5)n4)n3n2)c1.

What is the InChIKey of 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride?

The InChIKey is VMJGOAVKJVNSFI-ANSZXPNXSA-N. The full InChI is InChI=1S/C42H44FN9O3.C25H26FN7.C18H22N2O3.ClH/c1-47-41-28(7-3-12-35(41)51(42(47)55)34-16-15-31(53)26-37(34)54)9-5-19-48-21-23-49(24-22-48)39-14-4-11-32(45-39)36-27-44-38-17-18-40(46-52(36)38)50-20-6-13-33(50)29-8-2-10-30(43)25-29;26-19-5-1-4-18(16-19)21-7-3-13-32(21)25-10-9-23-28-17-22(33(23)30-25)20-6-2-8-24(29-20)31-14-11-27-12-15-31;1-3-4-6-12-7-5-8-15-17(12)19(2)18(23)20(15)14-10-9-13(21)11-16(14)22;/h2-4,7-8,10-12,14,17-18,25,27,33-34H,5-6,9,13,15-16,19-24,26H2,1H3;1-2,4-6,8-10,16-17,21,27H,3,7,11-15H2;5,7-8,14H,3-4,6,9-11H2,1-2H3;1H/t33-,34?;;;/m1.../s1.

What are the key properties of 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride?

4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride has a molecular weight of 1536.25 g/mol, XLogP of 12.19, 17 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butyl-3-methyl-2-oxobenzimidazol-1-yl)cyclohexane-1,3-dione;4-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]cyclohexane-1,3-dione;6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride is sourced from PubChem (CID 163924368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).