(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C16H18F3N5O4 — CID 155842756

IUPAC(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-10-17-12(21-18-10)5-14-8-19(6-11(14)7-20-9-14)13-15-3-2-4-16-13;3-2(4,5)1(6)7/h2-4,11H,5-9H2,1H3;(H,6,7)/t11-,14+;/m1./s1
InChIKeyTZQFXFUITJBRQO-GGMFNZDASA-N
MW401.35 g/mol
LogP1.50
Rot. Bonds3

About (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155842756) has the molecular formula C16H18F3N5O4 and a molecular weight of 401.35 g/mol. Its IUPAC name is (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155842756
Molecular FormulaC16H18F3N5O4
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Name(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-10-17-12(21-18-10)5-14-8-19(6-11(14)7-20-9-14)13-15-3-2-4-16-13;3-2(4,5)1(6)7/h2-4,11H,5-9H2,1H3;(H,6,7)/t11-,14+;/m1./s1
InChIKeyTZQFXFUITJBRQO-GGMFNZDASA-N
XLogP1.50
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(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)-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
(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
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155854152
(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476162
(3aR,6aS)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124805002

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155842756) is (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1noc(C[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is TZQFXFUITJBRQO-GGMFNZDASA-N. The full InChI is InChI=1S/C14H17N5O2.C2HF3O2/c1-10-17-12(21-18-10)5-14-8-19(6-11(14)7-20-9-14)13-15-3-2-4-16-13;3-2(4,5)1(6)7/h2-4,11H,5-9H2,1H3;(H,6,7)/t11-,14+;/m1./s1.
What are the key properties of (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 401.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).