[[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate

C21H17F3N8O4S — CID 155210217

About [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate

[[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate (PubChem CID 155210217) has the molecular formula C21H17F3N8O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 155210217
• Molecular Formula: C21H17F3N8O4S
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.10
• IUPAC Name: [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C23CC(C#N)(C2)C3)cc1-c1cnc(N)c(-n2nccn2)n1
• InChI: InChI=1S/C21H17F3N8O4S/c1-12-2-3-13(6-14(12)15-7-27-16(26)17(30-15)31-28-4-5-29-31)37(34,35)32(36-18(33)21(22,23)24)20-8-19(9-20,10-20)11-25/h2-7H,8-10H2,1H3,(H2,26,27)
• InChIKey: SWFFRZZOXWOCJX-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 169.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate (CID 155210217) is [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C23CC(C#N)(C2)C3)cc1-c1cnc(N)c(-n2nccn2)n1.

What is the InChIKey of [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is SWFFRZZOXWOCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O4S/c1-12-2-3-13(6-14(12)15-7-27-16(26)17(30-15)31-28-4-5-29-31)37(34,35)32(36-18(33)21(22,23)24)20-8-19(9-20,10-20)11-25/h2-7H,8-10H2,1H3,(H2,26,27).

What are the key properties of [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate?

[[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 534.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[5-amino-6-(triazol-2-yl)pyrazin-2-yl]-4-methylphenyl]sulfonyl-(3-cyano-1-bicyclo[1.1.1]pentanyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155210217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).