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

C23H18F6N6O4S — CID 138558159

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

[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate (PubChem CID 138558159) has the molecular formula C23H18F6N6O4S and a molecular weight of 588.49 g/mol. Its IUPAC name is [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 138558159
• Molecular Formula: C23H18F6N6O4S
• Molecular Weight: 588.49 g/mol
• Exact Mass: 588.10
• IUPAC Name: [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
• SMILES: N#Cc1ccc(S(=O)(=O)NC23CCC(COC(=O)C(F)(F)F)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
• InChI: InChI=1S/C23H18F6N6O4S/c24-22(25,26)16-8-35-15(7-32-18(35)17(31)33-16)14-5-13(2-1-12(14)6-30)40(37,38)34-21-4-3-20(9-21,10-21)11-39-19(36)23(27,28)29/h1-2,5,7-8,34H,3-4,9-11H2,(H2,31,33)
• InChIKey: CQGDEELJGXKJIB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 152.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate (CID 138558159) is [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate is N#Cc1ccc(S(=O)(=O)NC23CCC(COC(=O)C(F)(F)F)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.

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

The InChIKey is CQGDEELJGXKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N6O4S/c24-22(25,26)16-8-35-15(7-32-18(35)17(31)33-16)14-5-13(2-1-12(14)6-30)40(37,38)34-21-4-3-20(9-21,10-21)11-39-19(36)23(27,28)29/h1-2,5,7-8,34H,3-4,9-11H2,(H2,31,33).

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

[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 588.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 138558159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).