[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate

C22H15F7N6O4S — CID 138558175

About [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate

[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate (PubChem CID 138558175) has the molecular formula C22H15F7N6O4S and a molecular weight of 592.45 g/mol. Its IUPAC name is [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 138558175
• Molecular Formula: C22H15F7N6O4S
• Molecular Weight: 592.45 g/mol
• Exact Mass: 592.08
• IUPAC Name: [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate
• SMILES: N#CC12CCC(N(OC(=O)C(F)(F)F)S(=O)(=O)c3cc(-c4cnc5c(N)nc(C(F)(F)F)cn45)ccc3F)(C1)C2
• InChI: InChI=1S/C22H15F7N6O4S/c23-12-2-1-11(13-6-32-17-16(31)33-15(7-34(13)17)21(24,25)26)5-14(12)40(37,38)35(39-18(36)22(27,28)29)20-4-3-19(8-20,9-20)10-30/h1-2,5-7H,3-4,8-9H2,(H2,31,33)
• InChIKey: PBXBIYHVBJOHFI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 143.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate (CID 138558175) is [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate is N#CC12CCC(N(OC(=O)C(F)(F)F)S(=O)(=O)c3cc(-c4cnc5c(N)nc(C(F)(F)F)cn45)ccc3F)(C1)C2.

What is the InChIKey of [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is PBXBIYHVBJOHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7N6O4S/c23-12-2-1-11(13-6-32-17-16(31)33-15(7-34(13)17)21(24,25)26)5-14(12)40(37,38)35(39-18(36)22(27,28)29)20-4-3-19(8-20,9-20)10-30/h1-2,5-7H,3-4,8-9H2,(H2,31,33).

What are the key properties of [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate?

[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 592.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-fluorophenyl]sulfonyl-(4-cyano-1-bicyclo[2.1.1]hexanyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138558175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).