[2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

C99H103F13N24O8 — CID 158405703

About [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

[2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 158405703) has the molecular formula C99H103F13N24O8 and a molecular weight of 2004.05 g/mol. Its IUPAC name is [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

• Compound Name: [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
• PubChem CID: 158405703
• Molecular Formula: C99H103F13N24O8
• Molecular Weight: 2004.05 g/mol
• Exact Mass: 2002.82
• IUPAC Name: [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
• SMILES: CC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C#N)C(=O)C3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C4=NCN=N4)CC3(C)C)nc12
• InChI: InChI=1S/C29H30F7N5O3.C24H27FN8O.C23H23F4N5O2.C23H23FN6O2/c1-15(2)18-10-21(16-5-6-19(20(30)9-16)28(31,32)33)38-41-13-22(37-23(18)41)25(43)40-8-7-39(14-26(40,3)4)24(42)17-11-27(44,12-17)29(34,35)36;1-15(2)18-11-19(16-5-7-17(25)8-6-16)30-33-12-20(28-21(18)33)22(34)32-10-9-31(13-24(32,3)4)23-26-14-27-29-23;1-12(2)14-10-17(13-5-6-15(16(24)9-13)23(25,26)27)30-32-11-18(29-19(14)32)20(33)31-8-7-28-21(34)22(31,3)4;1-14(2)17-11-18(15-5-7-16(24)8-6-15)27-30-12-19(26-20(17)30)21(31)29-10-9-28(13-25)22(32)23(29,3)4/h5-6,9-10,13,15,17,44H,7-8,11-12,14H2,1-4H3;5-8,11-12,15H,9-10,13-14H2,1-4H3;5-6,9-12H,7-8H2,1-4H3,(H,28,34);5-8,11-12,14H,9-10H2,1-4H3
• InChIKey: GYQWPYOOIGLTAF-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 356.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.05
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The IUPAC name of [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (CID 158405703) is [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

What is the SMILES notation for [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The canonical SMILES for [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is CC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C#N)C(=O)C3(C)C)nc12.CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C4=NCN=N4)CC3(C)C)nc12.

What is the InChIKey of [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

The InChIKey is GYQWPYOOIGLTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7N5O3.C24H27FN8O.C23H23F4N5O2.C23H23FN6O2/c1-15(2)18-10-21(16-5-6-19(20(30)9-16)28(31,32)33)38-41-13-22(37-23(18)41)25(43)40-8-7-39(14-26(40,3)4)24(42)17-11-27(44,12-17)29(34,35)36;1-15(2)18-11-19(16-5-7-17(25)8-6-16)30-33-12-20(28-21(18)33)22(34)32-10-9-31(13-24(32,3)4)23-26-14-27-29-23;1-12(2)14-10-17(13-5-6-15(16(24)9-13)23(25,26)27)30-32-11-18(29-19(14)32)20(33)31-8-7-28-21(34)22(31,3)4;1-14(2)17-11-18(15-5-7-16(24)8-6-15)27-30-12-19(26-20(17)30)21(31)29-10-9-28(13-25)22(32)23(29,3)4/h5-6,9-10,13,15,17,44H,7-8,11-12,14H2,1-4H3;5-8,11-12,15H,9-10,13-14H2,1-4H3;5-6,9-12H,7-8H2,1-4H3,(H,28,34);5-8,11-12,14H,9-10H2,1-4H3.

What are the key properties of [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?

[2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 2004.05 g/mol, XLogP of 16.65, 13 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-4-(3H-1,2,4-triazol-5-yl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonitrile;4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 158405703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).