[2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate

C22H17F6N5O3S — CID 155355195

IUPAC[2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ncc(-c2cn3c(-c4cc(C(CO)(OC(=O)C(F)(F)F)C(F)(F)F)ccc4C)cnc3c(N)n2)s1
InChIInChI=1S/C22H17F6N5O3S/c1-10-3-4-12(20(9-34,22(26,27)28)36-19(35)21(23,24)25)5-13(10)15-6-31-18-17(29)32-14(8-33(15)18)16-7-30-11(2)37-16/h3-8,34H,9H2,1-2H3,(H2,29,32)
InChIKeyAIJKDTLSKZYBDX-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.57
Rot. Bonds5

About [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate

[2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155355195) has the molecular formula C22H17F6N5O3S and a molecular weight of 545.47 g/mol. Its IUPAC name is [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID155355195
Molecular FormulaC22H17F6N5O3S
Molecular Weight545.47 g/mol
Exact Mass545.10
IUPAC Name[2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ncc(-c2cn3c(-c4cc(C(CO)(OC(=O)C(F)(F)F)C(F)(F)F)ccc4C)cnc3c(N)n2)s1
InChIInChI=1S/C22H17F6N5O3S/c1-10-3-4-12(20(9-34,22(26,27)28)36-19(35)21(23,24)25)5-13(10)15-6-31-18-17(29)32-14(8-33(15)18)16-7-30-11(2)37-16/h3-8,34H,9H2,1-2H3,(H2,29,32)
InChIKeyAIJKDTLSKZYBDX-UHFFFAOYSA-N
XLogP4.57
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate (CID 155355195) is [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate is Cc1ncc(-c2cn3c(-c4cc(C(CO)(OC(=O)C(F)(F)F)C(F)(F)F)ccc4C)cnc3c(N)n2)s1.
What is the InChIKey of [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is AIJKDTLSKZYBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O3S/c1-10-3-4-12(20(9-34,22(26,27)28)36-19(35)21(23,24)25)5-13(10)15-6-31-18-17(29)32-14(8-33(15)18)16-7-30-11(2)37-16/h3-8,34H,9H2,1-2H3,(H2,29,32).
What are the key properties of [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate?
[2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 545.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155355195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).