(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 155860355

IUPAC(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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
SMILESCOc1cc(N2C[C@@H]3[C@H](Cc4nc(C)no4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O3.C2HF3O2/c1-9-18-15(23-19-9)3-10-7-22-12-6-20(5-11(10)12)13-4-14(21-2)17-8-16-13;3-2(4,5)1(6)7/h4,8,10-12H,3,5-7H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeySRCNGJAHJCWSTN-AUYLJXNTSA-N
MW431.37 g/mol
LogP1.50
Rot. Bonds4

About (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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

(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 155860355) has the molecular formula C17H20F3N5O5 and a molecular weight of 431.37 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 CID155860355
Molecular FormulaC17H20F3N5O5
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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
SMILESCOc1cc(N2C[C@@H]3[C@H](Cc4nc(C)no4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O3.C2HF3O2/c1-9-18-15(23-19-9)3-10-7-22-12-6-20(5-11(10)12)13-4-14(21-2)17-8-16-13;3-2(4,5)1(6)7/h4,8,10-12H,3,5-7H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeySRCNGJAHJCWSTN-AUYLJXNTSA-N
XLogP1.50
TPSA123.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 with MolForge

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Related Compounds

(2S,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 155828050
2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155832364
(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 155832932
(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
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838305
2-[(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155845508
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155847699
2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155859352
(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97482632
2-[(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone
CID 97482687
(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97483488
2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97484297

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 155860355) is (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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]3[C@H](Cc4nc(C)no4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 SRCNGJAHJCWSTN-AUYLJXNTSA-N. The full InChI is InChI=1S/C15H19N5O3.C2HF3O2/c1-9-18-15(23-19-9)3-10-7-22-12-6-20(5-11(10)12)13-4-14(21-2)17-8-16-13;3-2(4,5)1(6)7/h4,8,10-12H,3,5-7H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1.
What are the key properties of (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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?
(3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(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 155860355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).