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

C44H44BBrF2N10O10S2 — CID 157104948

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

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157104948) has the molecular formula C44H44BBrF2N10O10S2 and a molecular weight of 1065.74 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-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157104948
• Molecular Formula: C44H44BBrF2N10O10S2
• Molecular Weight: 1065.74 g/mol
• Exact Mass: 1064.19
• IUPAC Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccncc3F)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccncc2F)OC1(C)C
• InChI: InChI=1S/C19H16FN5O4S.C14H13BrN4O4S.C11H15BFNO2/c1-11(26)25-30(28,29)13-4-2-12(3-5-13)8-17(27)18-19(21)23-10-16(24-18)14-6-7-22-9-15(14)20;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;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h2-7,9-10H,8H2,1H3,(H2,21,23)(H,25,26);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-7H,1-4H3
• InChIKey: AGEQTDILCNDCKP-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 308.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.74
LogP ≤ 5	4.10
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-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157104948) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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

The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccncc3F)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2ccncc2F)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-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is AGEQTDILCNDCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S.C14H13BrN4O4S.C11H15BFNO2/c1-11(26)25-30(28,29)13-4-2-12(3-5-13)8-17(27)18-19(21)23-10-16(24-18)14-6-7-22-9-15(14)20;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;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h2-7,9-10H,8H2,1H3,(H2,21,23)(H,25,26);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-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1065.74 g/mol, XLogP of 4.10, 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-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157104948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).