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

C23H24F3N7O4S — CID 155210381

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

2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 155210381) has the molecular formula C23H24F3N7O4S and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
• PubChem CID: 155210381
• Molecular Formula: C23H24F3N7O4S
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(S(=O)(=O)NC23CC(C(C)(C)OC(=O)C(F)(F)F)(C2)C3)cc1-c1cnc(N)c(-n2cncn2)n1
• InChI: InChI=1S/C23H24F3N7O4S/c1-13-4-5-14(6-15(13)16-7-29-17(27)18(31-16)33-12-28-11-30-33)38(35,36)32-22-8-21(9-22,10-22)20(2,3)37-19(34)23(24,25)26/h4-7,11-12,32H,8-10H2,1-3H3,(H2,27,29)
• InChIKey: SQKSDVRYZGGYJL-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate (CID 155210381) is 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate.

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

The canonical SMILES for 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)NC23CC(C(C)(C)OC(=O)C(F)(F)F)(C2)C3)cc1-c1cnc(N)c(-n2cncn2)n1.

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

The InChIKey is SQKSDVRYZGGYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O4S/c1-13-4-5-14(6-15(13)16-7-29-17(27)18(31-16)33-12-28-11-30-33)38(35,36)32-22-8-21(9-22,10-22)20(2,3)37-19(34)23(24,25)26/h4-7,11-12,32H,8-10H2,1-3H3,(H2,27,29).

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

2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 551.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 155210381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).