[1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate

C20H16F6N4O5 — CID 153367301

IUPAC[1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESCc1ncc(-c2nc(-c3cc(OC(OC(=O)C(F)(F)F)C(O)C(F)(F)F)ccc3C)cnc2N)o1
InChIInChI=1S/C20H16F6N4O5/c1-8-3-4-10(34-17(15(31)19(21,22)23)35-18(32)20(24,25)26)5-11(8)12-6-29-16(27)14(30-12)13-7-28-9(2)33-13/h3-7,15,17,31H,1-2H3,(H2,27,29)
InChIKeyZIHZMMNKOYFVMK-UHFFFAOYSA-N
MW506.36 g/mol
LogP3.73
Rot. Bonds6

About [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate

[1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate (PubChem CID 153367301) has the molecular formula C20H16F6N4O5 and a molecular weight of 506.36 g/mol. Its IUPAC name is [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate
PubChem CID153367301
Molecular FormulaC20H16F6N4O5
Molecular Weight506.36 g/mol
Exact Mass506.10
IUPAC Name[1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESCc1ncc(-c2nc(-c3cc(OC(OC(=O)C(F)(F)F)C(O)C(F)(F)F)ccc3C)cnc2N)o1
InChIInChI=1S/C20H16F6N4O5/c1-8-3-4-10(34-17(15(31)19(21,22)23)35-18(32)20(24,25)26)5-11(8)12-6-29-16(27)14(30-12)13-7-28-9(2)33-13/h3-7,15,17,31H,1-2H3,(H2,27,29)
InChIKeyZIHZMMNKOYFVMK-UHFFFAOYSA-N
XLogP3.73
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
[[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate
CID 153305429
4-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N,N-dimethylbenzamide
CID 91271432
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607362
2-[3-[5-amino-6-(6-methyl-3-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;bis(2,2,2-trifluoroacetic acid)
CID 156514181
[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
2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
CID 175698595
3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155210352
2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
CID 175698629
5-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]-N-methylpyridine-2-carboxamide
CID 152592478
1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol
CID 175976654
5-(4-ethoxyphenyl)-2-methyl-1,3-oxazole
CID 166610196

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate (CID 153367301) is [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate is Cc1ncc(-c2nc(-c3cc(OC(OC(=O)C(F)(F)F)C(O)C(F)(F)F)ccc3C)cnc2N)o1.
What is the InChIKey of [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is ZIHZMMNKOYFVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O5/c1-8-3-4-10(34-17(15(31)19(21,22)23)35-18(32)20(24,25)26)5-11(8)12-6-29-16(27)14(30-12)13-7-28-9(2)33-13/h3-7,15,17,31H,1-2H3,(H2,27,29).
What are the key properties of [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate?
[1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 506.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-methylphenoxy]-3,3,3-trifluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153367301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).