3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C23H21F3N6O3S — CID 59471865

IUPAC3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@@H](N)C(F)(F)F)cc4)o3)n2)cc1
InChIInChI=1S/C23H21F3N6O3S/c1-12(2)36(33,34)16-9-7-13(8-10-16)17-11-29-20(28)18(30-17)22-32-31-21(35-22)15-5-3-14(4-6-15)19(27)23(24,25)26/h3-12,19H,27H2,1-2H3,(H2,28,29)/t19-/m1/s1
InChIKeyJVCXCFVGXJEALZ-LJQANCHMSA-N
MW518.52 g/mol
LogP4.19
Rot. Bonds6

About 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 59471865) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID59471865
Molecular FormulaC23H21F3N6O3S
Molecular Weight518.52 g/mol
Exact Mass518.13
IUPAC Name3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@@H](N)C(F)(F)F)cc4)o3)n2)cc1
InChIInChI=1S/C23H21F3N6O3S/c1-12(2)36(33,34)16-9-7-13(8-10-16)17-11-29-20(28)18(30-17)22-32-31-21(35-22)15-5-3-14(4-6-15)19(27)23(24,25)26/h3-12,19H,27H2,1-2H3,(H2,28,29)/t19-/m1/s1
InChIKeyJVCXCFVGXJEALZ-LJQANCHMSA-N
XLogP4.19
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 59471865) is 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@@H](N)C(F)(F)F)cc4)o3)n2)cc1.
What is the InChIKey of 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is JVCXCFVGXJEALZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c1-12(2)36(33,34)16-9-7-13(8-10-16)17-11-29-20(28)18(30-17)22-32-31-21(35-22)15-5-3-14(4-6-15)19(27)23(24,25)26/h3-12,19H,27H2,1-2H3,(H2,28,29)/t19-/m1/s1.
What are the key properties of 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 518.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59471865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).