(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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

C16H17F4N5O4 — CID 155826980

IUPAC(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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
SMILESCc1noc(C[C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)3-11-2-9-6-20(7-12(9)21-11)14-16-4-10(15)5-17-14;3-2(4,5)1(6)7/h4-5,9,11-12H,2-3,6-7H2,1H3;(H,6,7)/t9-,11-,12+;/m0./s1
InChIKeyFUINAPHFKJKOJK-NUZGNSGISA-N
MW419.34 g/mol
LogP1.78
Rot. Bonds3

About (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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

(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 155826980) has the molecular formula C16H17F4N5O4 and a molecular weight of 419.34 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 CID155826980
Molecular FormulaC16H17F4N5O4
Molecular Weight419.34 g/mol
Exact Mass419.12
IUPAC Name(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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
SMILESCc1noc(C[C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)3-11-2-9-6-20(7-12(9)21-11)14-16-4-10(15)5-17-14;3-2(4,5)1(6)7/h4-5,9,11-12H,2-3,6-7H2,1H3;(H,6,7)/t9-,11-,12+;/m0./s1
InChIKeyFUINAPHFKJKOJK-NUZGNSGISA-N
XLogP1.78
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 with MolForge

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Related Compounds

(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97486587
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155828034
(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-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155830401
(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155832610
(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-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837357
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155838279
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155840087
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155843599
2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155843732
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155845760

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 155826980) is (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 Cc1noc(C[C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 FUINAPHFKJKOJK-NUZGNSGISA-N. The full InChI is InChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)3-11-2-9-6-20(7-12(9)21-11)14-16-4-10(15)5-17-14;3-2(4,5)1(6)7/h4-5,9,11-12H,2-3,6-7H2,1H3;(H,6,7)/t9-,11-,12+;/m0./s1.
What are the key properties of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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?
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 419.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-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 155826980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).