2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol

C18H17F3N4O3 — CID 139465723

IUPAC2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol
SMILES[2H]C([2H])([2H])c1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C)o2)n1
InChIInChI=1S/C18H17F3N4O3/c1-9-3-4-11(17(27,8-26)18(19,20)21)5-12(9)13-6-24-16(22)15(25-13)14-7-23-10(2)28-14/h3-7,26-27H,8H2,1-2H3,(H2,22,24)/i1D3
InChIKeyGXTOUIQCAPZKQE-FIBGUPNXSA-N
MW397.37 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol

2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465723) has the molecular formula C18H17F3N4O3 and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465723
Molecular FormulaC18H17F3N4O3
Molecular Weight397.37 g/mol
Exact Mass397.14
IUPAC Name2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol
SMILES[2H]C([2H])([2H])c1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C)o2)n1
InChIInChI=1S/C18H17F3N4O3/c1-9-3-4-11(17(27,8-26)18(19,20)21)5-12(9)13-6-24-16(22)15(25-13)14-7-23-10(2)28-14/h3-7,26-27H,8H2,1-2H3,(H2,22,24)/i1D3
InChIKeyGXTOUIQCAPZKQE-FIBGUPNXSA-N
XLogP2.74
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465723) is 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol is [2H]C([2H])([2H])c1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C)o2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is GXTOUIQCAPZKQE-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-9-3-4-11(17(27,8-26)18(19,20)21)5-12(9)13-6-24-16(22)15(25-13)14-7-23-10(2)28-14/h3-7,26-27H,8H2,1-2H3,(H2,22,24)/i1D3.
What are the key properties of 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 397.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).