(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

C16H18F3N5O4 — CID 155834802

IUPAC(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
SMILESCc1noc([C@H]2COC[C@H]3CN(c4ncccn4)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)12-8-20-7-10-5-19(6-11(10)12)14-15-3-2-4-16-14;3-2(4,5)1(6)7/h2-4,10-12H,5-8H2,1H3;(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyRWLFWKLYACKNLD-HSASPSRMSA-N
MW401.35 g/mol
LogP1.67
Rot. Bonds2

About (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

(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 (PubChem CID 155834802) has the molecular formula C16H18F3N5O4 and a molecular weight of 401.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155834802
Molecular FormulaC16H18F3N5O4
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Name(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
SMILESCc1noc([C@H]2COC[C@H]3CN(c4ncccn4)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)12-8-20-7-10-5-19(6-11(10)12)14-15-3-2-4-16-14;3-2(4,5)1(6)7/h2-4,10-12H,5-8H2,1H3;(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyRWLFWKLYACKNLD-HSASPSRMSA-N
XLogP1.67
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023442
[(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
(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
(2R,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824121
[(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
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825301
(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
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155833234
2-[(1R,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155833927

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@H]2COC[C@H]3CN(c4ncccn4)C[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RWLFWKLYACKNLD-HSASPSRMSA-N. The full InChI is InChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)12-8-20-7-10-5-19(6-11(10)12)14-15-3-2-4-16-14;3-2(4,5)1(6)7/h2-4,10-12H,5-8H2,1H3;(H,6,7)/t10-,11-,12+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 401.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155834802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).