N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid

C42H38BBrF4N8O12S2 — CID 159568039

About N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid (PubChem CID 159568039) has the molecular formula C42H38BBrF4N8O12S2 and a molecular weight of 1077.65 g/mol. Its IUPAC name is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid
• PubChem CID: 159568039
• Molecular Formula: C42H38BBrF4N8O12S2
• Molecular Weight: 1077.65 g/mol
• Exact Mass: 1076.13
• IUPAC Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.COc1cc(F)c(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(C)=O)cc3)n2)c(F)c1.COc1cc(F)c(B(O)O)c(F)c1
• InChI: InChI=1S/C21H18F2N4O5S.C14H13BrN4O4S.C7H7BF2O3/c1-11(28)27-33(30,31)14-5-3-12(4-6-14)7-18(29)20-21(24)25-10-17(26-20)19-15(22)8-13(32-2)9-16(19)23;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-13-4-2-5(9)7(8(11)12)6(10)3-4/h3-6,8-10H,7H2,1-2H3,(H2,24,25)(H,27,28);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);2-3,11-12H,1H3
• InChIKey: MHLJKHMTYWLOQV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 323.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid?

The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid (CID 159568039) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid.

What is the SMILES notation for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid?

The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.COc1cc(F)c(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(C)=O)cc3)n2)c(F)c1.COc1cc(F)c(B(O)O)c(F)c1.

What is the InChIKey of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid?

The InChIKey is MHLJKHMTYWLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5S.C14H13BrN4O4S.C7H7BF2O3/c1-11(28)27-33(30,31)14-5-3-12(4-6-14)7-18(29)20-21(24)25-10-17(26-20)19-15(22)8-13(32-2)9-16(19)23;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-13-4-2-5(9)7(8(11)12)6(10)3-4/h3-6,8-10H,7H2,1-2H3,(H2,24,25)(H,27,28);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);2-3,11-12H,1H3.

What are the key properties of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid?

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid has a molecular weight of 1077.65 g/mol, XLogP of 2.99, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(2,6-difluoro-4-methoxyphenyl)boronic acid is sourced from PubChem (CID 159568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).