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

C60H73B3BrF3IN9O14 — CID 158010317

IUPAC3-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
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
InChIInChI=1S/C18H21BFN3O4.C15H14FN3O3.C12H24B2O4.C12H9BrFN3O2.C3H5IO/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;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);1-8H3;2-5H,1H3,(H2,15,16);3H,1-2H2
InChIKeyFEUPHWRQPBNYGI-UHFFFAOYSA-N
MW1440.53 g/mol
LogP9.20
Rot. Bonds9

About 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

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 (PubChem CID 158010317) has the molecular formula C60H73B3BrF3IN9O14 and a molecular weight of 1440.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158010317
Molecular FormulaC60H73B3BrF3IN9O14
Molecular Weight1440.53 g/mol
Exact Mass1439.37
IUPAC Name3-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
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
InChIInChI=1S/C18H21BFN3O4.C15H14FN3O3.C12H24B2O4.C12H9BrFN3O2.C3H5IO/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;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);1-8H3;2-5H,1H3,(H2,15,16);3H,1-2H2
InChIKeyFEUPHWRQPBNYGI-UHFFFAOYSA-N
XLogP9.20
TPSA308.14 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.53
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158010317) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is FEUPHWRQPBNYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFN3O4.C15H14FN3O3.C12H24B2O4.C12H9BrFN3O2.C3H5IO/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;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);1-8H3;2-5H,1H3,(H2,15,16);3H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 1440.53 g/mol, XLogP of 9.20, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).