lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C52H44BrF8LiN8O3 — CID 160822704

About lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 160822704) has the molecular formula C52H44BrF8LiN8O3 and a molecular weight of 1067.81 g/mol. Its IUPAC name is lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• PubChem CID: 160822704
• Molecular Formula: C52H44BrF8LiN8O3
• Molecular Weight: 1067.81 g/mol
• Exact Mass: 1066.28
• IUPAC Name: lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• SMILES: C1CCOC1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.O=C(c1c[nH]c2ncccc12)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C22H14F4N4O.C13H8BrFN2.C9H5F3N2O.C4H8O.C4H9.Li/c23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-29-30)21(31,22(24,25)26)18-12-28-20-17(18)2-1-9-27-20;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;10-9(11,12)7(15)6-4-14-8-5(6)2-1-3-13-8;1-2-4-5-3-1;1-3-4-2;/h1-12,31H,(H,27,28);1-8H;1-4H,(H,13,14);1-4H2;1,3-4H2,2H3;/q;;;;-1;+1
• InChIKey: PHFOKLYTBDTUFY-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 139.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.81
LogP ≤ 5	10.50
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 lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The IUPAC name of lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 160822704) is lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

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

The canonical SMILES for lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is C1CCOC1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.O=C(c1c[nH]c2ncccc12)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.[CH2-]CCC.[Li+].

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

The InChIKey is PHFOKLYTBDTUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O.C13H8BrFN2.C9H5F3N2O.C4H8O.C4H9.Li/c23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-29-30)21(31,22(24,25)26)18-12-28-20-17(18)2-1-9-27-20;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;10-9(11,12)7(15)6-4-14-8-5(6)2-1-3-13-8;1-2-4-5-3-1;1-3-4-2;/h1-12,31H,(H,27,28);1-8H;1-4H,(H,13,14);1-4H2;1,3-4H2,2H3;/q;;;;-1;+1.

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

lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 1067.81 g/mol, XLogP of 10.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-bromo-1-(4-fluorophenyl)indazole;butane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 160822704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).