(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C16H15F3N4O3S — CID 155829163

IUPAC(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H14N4OS.C2HF3O2/c19-13-12-8-17(14-15-3-1-4-16-14)6-10(12)7-18(13)11-2-5-20-9-11;3-2(4,5)1(6)7/h1-5,9-10,12H,6-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyJWPBZXWUUDMJHG-JGAZGGJJSA-N
MW400.38 g/mol
LogP2.27
Rot. Bonds2

About (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155829163) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155829163
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H14N4OS.C2HF3O2/c19-13-12-8-17(14-15-3-1-4-16-14)6-10(12)7-18(13)11-2-5-20-9-11;3-2(4,5)1(6)7/h1-5,9-10,12H,6-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyJWPBZXWUUDMJHG-JGAZGGJJSA-N
XLogP2.27
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155829163) is (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JWPBZXWUUDMJHG-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H14N4OS.C2HF3O2/c19-13-12-8-17(14-15-3-1-4-16-14)6-10(12)7-18(13)11-2-5-20-9-11;3-2(4,5)1(6)7/h1-5,9-10,12H,6-8H2;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 400.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).