dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol

C52H48BrF8Li2N9O2 — CID 159969509

About dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol

dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol (PubChem CID 159969509) has the molecular formula C52H48BrF8Li2N9O2 and a molecular weight of 1076.79 g/mol. Its IUPAC name is dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol.

Molecular Properties

• Compound Name: dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol
• PubChem CID: 159969509
• Molecular Formula: C52H48BrF8Li2N9O2
• Molecular Weight: 1076.79 g/mol
• Exact Mass: 1075.33
• IUPAC Name: dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol
• SMILES: Brc1[nH]nc2ccccc12.C.C[C-](C)C.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1[nH]nc2ncccc12)C(F)(F)F.[CH2-]CCC.[Li+].[Li+]
• InChI: InChI=1S/C21H13F4N5O.C15H8F4N2O.C7H5BrN2.2C4H9.CH4.2Li/c22-14-4-6-15(7-5-14)30-17-8-3-13(10-12(17)11-27-30)20(31,21(23,24)25)18-16-2-1-9-26-19(16)29-28-18;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;8-7-5-3-1-2-4-6(5)9-10-7;1-4(2)3;1-3-4-2;;;/h1-11,31H,(H,26,28,29);1-8H;1-4H,(H,9,10);1-3H3;1,3-4H2,2H3;1H4;;/q;;;2*-1;;2*+1
• InChIKey: BXSBUTDISAZRMO-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 143.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.79
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol?

The IUPAC name of dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol (CID 159969509) is dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol.

What is the SMILES notation for dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol?

The canonical SMILES for dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol is Brc1[nH]nc2ccccc12.C.C[C-](C)C.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1[nH]nc2ncccc12)C(F)(F)F.[CH2-]CCC.[Li+].[Li+].

What is the InChIKey of dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol?

The InChIKey is BXSBUTDISAZRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O.C15H8F4N2O.C7H5BrN2.2C4H9.CH4.2Li/c22-14-4-6-15(7-5-14)30-17-8-3-13(10-12(17)11-27-30)20(31,21(23,24)25)18-16-2-1-9-26-19(16)29-28-18;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;8-7-5-3-1-2-4-6(5)9-10-7;1-4(2)3;1-3-4-2;;;/h1-11,31H,(H,26,28,29);1-8H;1-4H,(H,9,10);1-3H3;1,3-4H2,2H3;1H4;;/q;;;2*-1;;2*+1.

What are the key properties of dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol?

dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol has a molecular weight of 1076.79 g/mol, XLogP of 8.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;3-bromo-2H-indazole;butane;methane;2-methylpropane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanol is sourced from PubChem (CID 159969509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).