[4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate

C22H18ClF6N5O4S — CID 138558135

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

[4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate (PubChem CID 138558135) has the molecular formula C22H18ClF6N5O4S and a molecular weight of 597.93 g/mol. Its IUPAC name is [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 138558135
• Molecular Formula: C22H18ClF6N5O4S
• Molecular Weight: 597.93 g/mol
• Exact Mass: 597.07
• IUPAC Name: [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
• SMILES: Nc1nc(C(F)(F)F)cn2c(-c3ccc(Cl)c(S(=O)(=O)NC45CCC(COC(=O)C(F)(F)F)(C4)C5)c3)cnc12
• InChI: InChI=1S/C22H18ClF6N5O4S/c23-12-2-1-11(13-6-31-17-16(30)32-15(7-34(13)17)21(24,25)26)5-14(12)39(36,37)33-20-4-3-19(8-20,9-20)10-38-18(35)22(27,28)29/h1-2,5-7,33H,3-4,8-10H2,(H2,30,32)
• InChIKey: QYRSJWOENXMEST-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate (CID 138558135) is [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate is Nc1nc(C(F)(F)F)cn2c(-c3ccc(Cl)c(S(=O)(=O)NC45CCC(COC(=O)C(F)(F)F)(C4)C5)c3)cnc12.

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

The InChIKey is QYRSJWOENXMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF6N5O4S/c23-12-2-1-11(13-6-31-17-16(30)32-15(7-34(13)17)21(24,25)26)5-14(12)39(36,37)33-20-4-3-19(8-20,9-20)10-38-18(35)22(27,28)29/h1-2,5-7,33H,3-4,8-10H2,(H2,30,32).

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

[4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 597.93 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-chlorophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 138558135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).