lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

C74H86B3BrF4ILiN12O18 — CID 158284005

IUPAClithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3COC3)cnc2N)cc1F.IC1COC1.Nc1ncc(C2COC2)nc1-c1ccc(C(=O)O)c(F)c1.[Li+].[OH-]
InChIInChI=1S/C18H21BFN3O4.C15H14FN3O3.C14H12FN3O3.C12H24B2O4.C12H9BrFN3O2.C3H5IO.Li.H2O/c1-17(2)18(3,4)27-19(26-17)13-9-22-15(21)14(23-13)10-6-7-11(12(20)8-10)16(24)25-5;1-21-15(20)10-3-2-8(4-11(10)16)13-14(17)18-5-12(19-13)9-6-22-7-9;15-10-3-7(1-2-9(10)14(19)20)12-13(16)17-4-11(18-12)8-5-21-6-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;4-3-1-5-2-3;;/h6-9H,1-5H3,(H2,21,22);2-5,9H,6-7H2,1H3,(H2,17,18);1-4,8H,5-6H2,(H2,16,17)(H,19,20);1-8H3;2-5H,1H3,(H2,15,16);3H,1-2H2;;1H2/q;;;;;;+1;/p-1
InChIKeyGKNXIWATTRCSDD-UHFFFAOYSA-M
MW1753.74 g/mol
LogP7.70
Rot. Bonds12

About lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 158284005) has the molecular formula C74H86B3BrF4ILiN12O18 and a molecular weight of 1753.74 g/mol. Its IUPAC name is lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

Compound Namelithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
PubChem CID158284005
Molecular FormulaC74H86B3BrF4ILiN12O18
Molecular Weight1753.74 g/mol
Exact Mass1752.48
IUPAC Namelithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3COC3)cnc2N)cc1F.IC1COC1.Nc1ncc(C2COC2)nc1-c1ccc(C(=O)O)c(F)c1.[Li+].[OH-]
InChIInChI=1S/C18H21BFN3O4.C15H14FN3O3.C14H12FN3O3.C12H24B2O4.C12H9BrFN3O2.C3H5IO.Li.H2O/c1-17(2)18(3,4)27-19(26-17)13-9-22-15(21)14(23-13)10-6-7-11(12(20)8-10)16(24)25-5;1-21-15(20)10-3-2-8(4-11(10)16)13-14(17)18-5-12(19-13)9-6-22-7-9;15-10-3-7(1-2-9(10)14(19)20)12-13(16)17-4-11(18-12)8-5-21-6-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;4-3-1-5-2-3;;/h6-9H,1-5H3,(H2,21,22);2-5,9H,6-7H2,1H3,(H2,17,18);1-4,8H,5-6H2,(H2,16,17)(H,19,20);1-8H3;2-5H,1H3,(H2,15,16);3H,1-2H2;;1H2/q;;;;;;+1;/p-1
InChIKeyGKNXIWATTRCSDD-UHFFFAOYSA-M
XLogP7.70
TPSA436.47 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.74
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
The IUPAC name of lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (CID 158284005) is lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.
What is the SMILES notation for lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
The canonical SMILES for lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3COC3)cnc2N)cc1F.IC1COC1.Nc1ncc(C2COC2)nc1-c1ccc(C(=O)O)c(F)c1.[Li+].[OH-].
What is the InChIKey of lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
The InChIKey is GKNXIWATTRCSDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21BFN3O4.C15H14FN3O3.C14H12FN3O3.C12H24B2O4.C12H9BrFN3O2.C3H5IO.Li.H2O/c1-17(2)18(3,4)27-19(26-17)13-9-22-15(21)14(23-13)10-6-7-11(12(20)8-10)16(24)25-5;1-21-15(20)10-3-2-8(4-11(10)16)13-14(17)18-5-12(19-13)9-6-22-7-9;15-10-3-7(1-2-9(10)14(19)20)12-13(16)17-4-11(18-12)8-5-21-6-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;4-3-1-5-2-3;;/h6-9H,1-5H3,(H2,21,22);2-5,9H,6-7H2,1H3,(H2,17,18);1-4,8H,5-6H2,(H2,16,17)(H,19,20);1-8H3;2-5H,1H3,(H2,15,16);3H,1-2H2;;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide has a molecular weight of 1753.74 g/mol, XLogP of 7.70, 12 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;3-iodooxetane;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(oxetan-3-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-2-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 158284005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).