lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide

C57H70BrF14K2LiN18O9 — CID 159409756

About lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide

lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide (PubChem CID 159409756) has the molecular formula C57H70BrF14K2LiN18O9 and a molecular weight of 1582.32 g/mol. Its IUPAC name is lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide.

Molecular Properties

• Compound Name: lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide
• PubChem CID: 159409756
• Molecular Formula: C57H70BrF14K2LiN18O9
• Molecular Weight: 1582.32 g/mol
• Exact Mass: 1580.40
• IUPAC Name: lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide
• SMILES: C.C.CC(=O)C(C)Br.CC(=O)C(C)n1nc(C(F)(F)F)nc1C.Cc1nc(C(F)(F)F)n[nH]1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C19H18F4N6O.C12H12FN3.C8H10F3N3O.C7H8F3N3O2.C4H7BrO.C4H4F3N3.CH2O3.2CH4.2K.Li.H2O.H/c1-11(28-12(2)25-18(26-28)19(21,22)23)17(30)27-9-3-4-15-16(27)10-24-29(15)14-7-5-13(20)6-8-14;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4(5(2)15)14-6(3)12-7(13-14)8(9,10)11;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10;1-3(5)4(2)6;1-2-8-3(10-9-2)4(5,6)7;2-1-4-3;;;;;;;/h5-8,10-11H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;4H,1-3H3;3H,1-2H3,(H,14,15);3H,1-2H3;1H3,(H,8,9,10);1,3H;2*1H4;;;;1H2;/q;;;;;;;;;3*+1;;-1/p-2
• InChIKey: SZQCLLPUNFOTSG-UHFFFAOYSA-L
• XLogP: 1.99
• TPSA: 352.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1582.32
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide?

The IUPAC name of lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide (CID 159409756) is lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide.

What is the SMILES notation for lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide?

The canonical SMILES for lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide is C.C.CC(=O)C(C)Br.CC(=O)C(C)n1nc(C(F)(F)F)nc1C.Cc1nc(C(F)(F)F)n[nH]1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide?

The InChIKey is SZQCLLPUNFOTSG-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H18F4N6O.C12H12FN3.C8H10F3N3O.C7H8F3N3O2.C4H7BrO.C4H4F3N3.CH2O3.2CH4.2K.Li.H2O.H/c1-11(28-12(2)25-18(26-28)19(21,22)23)17(30)27-9-3-4-15-16(27)10-24-29(15)14-7-5-13(20)6-8-14;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4(5(2)15)14-6(3)12-7(13-14)8(9,10)11;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10;1-3(5)4(2)6;1-2-8-3(10-9-2)4(5,6)7;2-1-4-3;;;;;;;/h5-8,10-11H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;4H,1-3H3;3H,1-2H3,(H,14,15);3H,1-2H3;1H3,(H,8,9,10);1,3H;2*1H4;;;;1H2;/q;;;;;;;;;3*+1;;-1/p-2.

What are the key properties of lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide?

lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide has a molecular weight of 1582.32 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide is sourced from PubChem (CID 159409756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).