N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C48H44BBrF2N10O10S2 — CID 159882542

About N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 159882542) has the molecular formula C48H44BBrF2N10O10S2 and a molecular weight of 1113.79 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-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 159882542
• Molecular Formula: C48H44BBrF2N10O10S2
• Molecular Weight: 1113.79 g/mol
• Exact Mass: 1112.19
• IUPAC Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C
• InChI: InChI=1S/C21H16FN5O4S.C14H13BrN4O4S.C13H15BFNO2/c1-12(28)27-32(30,31)16-6-2-13(3-7-16)8-19(29)20-21(24)25-11-18(26-20)17-9-15(22)5-4-14(17)10-23;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;1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h2-7,9,11H,8H2,1H3,(H2,24,25)(H,27,28);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-7H,1-4H3
• InChIKey: NTSABFCIDUEQAO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 330.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
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-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 159882542) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

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-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C.

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-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is NTSABFCIDUEQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S.C14H13BrN4O4S.C13H15BFNO2/c1-12(28)27-32(30,31)16-6-2-13(3-7-16)8-19(29)20-21(24)25-11-18(26-20)17-9-15(22)5-4-14(17)10-23;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;1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h2-7,9,11H,8H2,1H3,(H2,24,25)(H,27,28);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-7H,1-4H3.

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-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1113.79 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 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-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 159882542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).