(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C16H17F4N5O4 — CID 155828110

IUPAC(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@H]2COC[C@H]3CN(c4ncc(F)cn4)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)12-7-21-6-9-4-20(5-11(9)12)14-16-2-10(15)3-17-14;3-2(4,5)1(6)7/h2-3,9,11-12H,4-7H2,1H3;(H,6,7)/t9-,11-,12+;/m1./s1
InChIKeyMDEXZNAWXLKLLS-GWFKABJVSA-N
MW419.34 g/mol
LogP1.81
Rot. Bonds2

About (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155828110) has the molecular formula C16H17F4N5O4 and a molecular weight of 419.34 g/mol. Its IUPAC name is (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155828110
Molecular FormulaC16H17F4N5O4
Molecular Weight419.34 g/mol
Exact Mass419.12
IUPAC Name(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@H]2COC[C@H]3CN(c4ncc(F)cn4)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)12-7-21-6-9-4-20(5-11(9)12)14-16-2-10(15)3-17-14;3-2(4,5)1(6)7/h2-3,9,11-12H,4-7H2,1H3;(H,6,7)/t9-,11-,12+;/m1./s1
InChIKeyMDEXZNAWXLKLLS-GWFKABJVSA-N
XLogP1.81
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023822
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97364631
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97364707
[(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 98810396
[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786431
(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 124808318
(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155823897
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824265
(3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824289
(2R,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155832649
(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155834802
(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155836663

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155828110) is (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1noc([C@H]2COC[C@H]3CN(c4ncc(F)cn4)C[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is MDEXZNAWXLKLLS-GWFKABJVSA-N. The full InChI is InChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)12-7-21-6-9-4-20(5-11(9)12)14-16-2-10(15)3-17-14;3-2(4,5)1(6)7/h2-3,9,11-12H,4-7H2,1H3;(H,6,7)/t9-,11-,12+;/m1./s1.
What are the key properties of (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 419.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).