lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate

C87H76B2BrF19LiN11O13 — CID 159466008

About lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate

lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate (PubChem CID 159466008) has the molecular formula C87H76B2BrF19LiN11O13 and a molecular weight of 1955.07 g/mol. Its IUPAC name is lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate.

Molecular Properties

• Compound Name: lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate
• PubChem CID: 159466008
• Molecular Formula: C87H76B2BrF19LiN11O13
• Molecular Weight: 1955.07 g/mol
• Exact Mass: 1953.49
• IUPAC Name: lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate
• SMILES: C.C.COB(OC)OC.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.N#Cc1ccc(O)c(F)c1.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1F.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)c(F)c1.O.OB(O)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[CH2-]CCC.[H][3H].[Li+]
• InChI: InChI=1S/C22H13F5N6O2.C21H11F5N2O2.C14H10BF4NO3.C14H8BrF4NO.C7H4FNO.C4H9.C3H9BO3.2CH4.Li.H2O.H2/c23-14-2-5-17(19(25)7-14)21(34,11-33-12-30-31-32-33)22(26,27)20-6-4-16(10-29-20)35-15-3-1-13(9-28)18(24)8-15;22-13-2-4-15(16(23)8-13)20(11-29-20)21(25,26)19-6-3-14(10-28-19)30-18-5-1-12(9-27)7-17(18)24;16-9-2-3-10(11(17)5-9)13(7-23-13)14(18,19)12-4-1-8(6-20-12)15(21)22;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;8-6-3-5(4-9)1-2-7(6)10;1-3-4-2;1-5-4(6-2)7-3;;;;;/h1-8,10,12,34H,11H2;1-8,10H,11H2;1-6,21-22H,7H2;1-6H,7H2;1-3,10H;1,3-4H2,2H3;1-3H3;2*1H4;;1H2;1H/q;;;;;-1;;;;+1;;/i;;;;;;;;;;;1+2
• InChIKey: CNCOEIMMHXJTEB-SBUQMIPUSA-N
• XLogP: 14.84
• TPSA: 362.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.07
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate?

The IUPAC name of lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate (CID 159466008) is lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate.

What is the SMILES notation for lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate?

The canonical SMILES for lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate is C.C.COB(OC)OC.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.N#Cc1ccc(O)c(F)c1.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1F.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)c(F)c1.O.OB(O)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[CH2-]CCC.[H][3H].[Li+].

What is the InChIKey of lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate?

The InChIKey is CNCOEIMMHXJTEB-SBUQMIPUSA-N. The full InChI is InChI=1S/C22H13F5N6O2.C21H11F5N2O2.C14H10BF4NO3.C14H8BrF4NO.C7H4FNO.C4H9.C3H9BO3.2CH4.Li.H2O.H2/c23-14-2-5-17(19(25)7-14)21(34,11-33-12-30-31-32-33)22(26,27)20-6-4-16(10-29-20)35-15-3-1-13(9-28)18(24)8-15;22-13-2-4-15(16(23)8-13)20(11-29-20)21(25,26)19-6-3-14(10-28-19)30-18-5-1-12(9-27)7-17(18)24;16-9-2-3-10(11(17)5-9)13(7-23-13)14(18,19)12-4-1-8(6-20-12)15(21)22;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;8-6-3-5(4-9)1-2-7(6)10;1-3-4-2;1-5-4(6-2)7-3;;;;;/h1-8,10,12,34H,11H2;1-8,10H,11H2;1-6,21-22H,7H2;1-6H,7H2;1-3,10H;1,3-4H2,2H3;1-3H3;2*1H4;;1H2;1H/q;;;;;-1;;;;+1;;/i;;;;;;;;;;;1+2.

What are the key properties of lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate?

lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate has a molecular weight of 1955.07 g/mol, XLogP of 14.84, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;butane;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]-3-fluorobenzonitrile;3-fluoro-4-hydroxybenzonitrile;methane;trimethyl borate;tritium monohydride;hydrate is sourced from PubChem (CID 159466008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).