[4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate

C₂₄H₂₄F₃N₅O₄S₂ — CID 155210361

About [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate

[4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate (PubChem CID 155210361) has the molecular formula C₂₄H₂₄F₃N₅O₄S₂ and a molecular weight of 567.62 g/mol. Its IUPAC name is [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 155210361
• Molecular Formula: C₂₄H₂₄F₃N₅O₄S₂
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.12
• IUPAC Name: [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
• SMILES: Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45CCC(COC(=O)C(F)(F)F)(C4)C5)ccc3C)cnc2N)s1
• InChI: InChI=1S/C24H24F3N5O4S2/c1-13-3-4-15(7-16(13)17-8-30-20(28)19(31-17)18-9-29-14(2)37-18)38(34,35)32-23-6-5-22(10-23,11-23)12-36-21(33)24(25,26)27/h3-4,7-9,32H,5-6,10-12H2,1-2H3,(H2,28,30)
• InChIKey: XAAHQGPMANYZQI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 137.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate (CID 155210361) is [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45CCC(COC(=O)C(F)(F)F)(C4)C5)ccc3C)cnc2N)s1.

What is the InChIKey of [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate?

The InChIKey is XAAHQGPMANYZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S2/c1-13-3-4-15(7-16(13)17-8-30-20(28)19(31-17)18-9-29-14(2)37-18)38(34,35)32-23-6-5-22(10-23,11-23)12-36-21(33)24(25,26)27/h3-4,7-9,32H,5-6,10-12H2,1-2H3,(H2,28,30).

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

[4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 567.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 155210361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155210361 — identifiers, structure, computed properties (public domain)

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