(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C17H20F3N5O5 — CID 155837226

About (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155837226) has the molecular formula C17H20F3N5O5 and a molecular weight of 431.37 g/mol. Its IUPAC name is (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
• PubChem CID: 155837226
• Molecular Formula: C17H20F3N5O5
• Molecular Weight: 431.37 g/mol
• Exact Mass: 431.14
• IUPAC Name: (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2C[C@@H]3C[C@H](Cc4nc(C)no4)O[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19N5O3.C2HF3O2/c1-9-18-15(23-19-9)4-11-3-10-6-20(7-12(10)22-11)13-5-14(21-2)17-8-16-13;3-2(4,5)1(6)7/h5,8,10-12H,3-4,6-7H2,1-2H3;(H,6,7)/t10-,11+,12+;/m0./s1
• InChIKey: BEMRWKZLCLUMPO-YBWCDFGXSA-N
• XLogP: 1.65
• TPSA: 123.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.37
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155837226) is (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3C[C@H](Cc4nc(C)no4)O[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?

The InChIKey is BEMRWKZLCLUMPO-YBWCDFGXSA-N. The full InChI is InChI=1S/C15H19N5O3.C2HF3O2/c1-9-18-15(23-19-9)4-11-3-10-6-20(7-12(10)22-11)13-5-14(21-2)17-8-16-13;3-2(4,5)1(6)7/h5,8,10-12H,3-4,6-7H2,1-2H3;(H,6,7)/t10-,11+,12+;/m0./s1.

What are the key properties of (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?

(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 431.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).