(2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate

C22H17F6N5O5S — CID 140831812

About (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate

(2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 140831812) has the molecular formula C22H17F6N5O5S and a molecular weight of 577.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 140831812
• Molecular Formula: C22H17F6N5O5S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.09
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: Cc1ccc(NS(=O)(=O)C23CC(C(=O)OC(=O)C(F)(F)F)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
• InChI: InChI=1S/C22H17F6N5O5S/c1-10-2-3-11(4-12(10)13-5-30-16-15(29)31-14(6-33(13)16)21(23,24)25)32-39(36,37)20-7-19(8-20,9-20)17(34)38-18(35)22(26,27)28/h2-6,32H,7-9H2,1H3,(H2,29,31)
• InChIKey: MLFDRZPXWHYIPZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 145.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 140831812) is (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate is Cc1ccc(NS(=O)(=O)C23CC(C(=O)OC(=O)C(F)(F)F)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is MLFDRZPXWHYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O5S/c1-10-2-3-11(4-12(10)13-5-30-16-15(29)31-14(6-33(13)16)21(23,24)25)32-39(36,37)20-7-19(8-20,9-20)17(34)38-18(35)22(26,27)28/h2-6,32H,7-9H2,1H3,(H2,29,31).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate?

(2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 577.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 140831812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).