3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C23H23F3N8O4S — CID 155210272

About 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155210272) has the molecular formula C23H23F3N8O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155210272
• Molecular Formula: C23H23F3N8O4S
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.15
• IUPAC Name: 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)NC23CCC(C#N)(C2)C3)cc1-c1cnc(N)c(-c2ncn(C)n2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N8O2S.C2HF3O2/c1-13-3-4-14(32(30,31)28-21-6-5-20(9-21,10-21)11-22)7-15(13)16-8-24-18(23)17(26-16)19-25-12-29(2)27-19;3-2(4,5)1(6)7/h3-4,7-8,12,28H,5-6,9-10H2,1-2H3,(H2,23,24);(H,6,7)
• InChIKey: LYQSHUZVKFYUPL-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 189.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155210272) is 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)NC23CCC(C#N)(C2)C3)cc1-c1cnc(N)c(-c2ncn(C)n2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is LYQSHUZVKFYUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S.C2HF3O2/c1-13-3-4-14(32(30,31)28-21-6-5-20(9-21,10-21)11-22)7-15(13)16-8-24-18(23)17(26-16)19-25-12-29(2)27-19;3-2(4,5)1(6)7/h3-4,7-8,12,28H,5-6,9-10H2,1-2H3,(H2,23,24);(H,6,7).

What are the key properties of 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155210272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).