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

C17H17F3N4O3S — CID 155825068

IUPAC(3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-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(Cc3ccsc3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C15H16N4OS.C2HF3O2/c20-15-14-8-18(5-11-1-2-21-9-11)6-12(14)7-19(15)13-3-16-10-17-4-13;3-2(4,5)1(6)7/h1-4,9-10,12,14H,5-8H2;(H,6,7)/t12-,14-;/m0./s1
InChIKeyXGMZGYATBUBLHJ-KYSPHBLOSA-N
MW414.41 g/mol
LogP2.27
Rot. Bonds3

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

(3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155825068) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155825068
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name(3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-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(Cc3ccsc3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C15H16N4OS.C2HF3O2/c20-15-14-8-18(5-11-1-2-21-9-11)6-12(14)7-19(15)13-3-16-10-17-4-13;3-2(4,5)1(6)7/h1-4,9-10,12,14H,5-8H2;(H,6,7)/t12-,14-;/m0./s1
InChIKeyXGMZGYATBUBLHJ-KYSPHBLOSA-N
XLogP2.27
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
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)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155825068) is (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-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)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-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(Cc3ccsc3)C[C@H]2CN1c1cncnc1.
What is the InChIKey of (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XGMZGYATBUBLHJ-KYSPHBLOSA-N. The full InChI is InChI=1S/C15H16N4OS.C2HF3O2/c20-15-14-8-18(5-11-1-2-21-9-11)6-12(14)7-19(15)13-3-16-10-17-4-13;3-2(4,5)1(6)7/h1-4,9-10,12,14H,5-8H2;(H,6,7)/t12-,14-;/m0./s1.
What are the key properties of (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 414.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).