Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C₅₁H₄₄BrCl₂F₆LiN₉NaO₃ — CID 159577452

About Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 159577452) has the molecular formula C₅₁H₄₄BrCl₂F₆LiN₉NaO₃ and a molecular weight of 1125.70 g/mol. Its IUPAC name is lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• PubChem CID: 159577452
• Molecular Formula: C₅₁H₄₄BrCl₂F₆LiN₉NaO₃
• Molecular Weight: 1125.70 g/mol
• Exact Mass: 1123.21
• IUPAC Name: lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• SMILES: C1CCOC1.Clc1c(Br)ccc2c1cnn2-c1ccccc1.O=C(c1c[nH]c2ncccc12)C(F)(F)F.OC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F.[CH2-]CCC.[H-].[Li+].[Na+]
• InChI: InChI=1S/C21H13ClF3N5O.C13H8BrClN2.C9H5F3N2O.C4H8O.C4H9.Li.Na.H/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18;14-11-6-7-12-10(13(11)15)8-16-17(12)9-4-2-1-3-5-9;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;;;/h1-11,31H,(H,26,27);1-8H;1-4H,(H,13,14);1-4H2;1,3-4H2,2H3;;;/q;;;;-1;2*+1;-1
• InChIKey: RNWBSBLAULKPGB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 152.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.70
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The IUPAC name of Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 159577452) is lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

What is the SMILES notation for Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The canonical SMILES for Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is C1CCOC1.Clc1c(Br)ccc2c1cnn2-c1ccccc1.O=C(c1c[nH]c2ncccc12)C(F)(F)F.OC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F.[CH2-]CCC.[H-].[Li+].[Na+].

What is the InChIKey of Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The InChIKey is RNWBSBLAULKPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O.C13H8BrClN2.C9H5F3N2O.C4H8O.C4H9.Li.Na.H/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18;14-11-6-7-12-10(13(11)15)8-16-17(12)9-4-2-1-3-5-9;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;;;/h1-11,31H,(H,26,27);1-8H;1-4H,(H,13,14);1-4H2;1,3-4H2,2H3;;;/q;;;;-1;2*+1;-1.

What are the key properties of Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 1125.70 g/mol, XLogP of 8.04, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium;sodium;5-bromo-4-chloro-1-phenylindazole;butane;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;hydride;oxolane;2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 159577452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159577452 — identifiers, structure, computed properties (public domain)

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