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

C16H16F3N5O3S — CID 127022116

IUPAC(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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(Cc3nccs3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H15N5OS.C2HF3O2/c20-14-12-7-18(8-13-17-1-2-21-13)5-10(12)6-19(14)11-3-15-9-16-4-11;3-2(4,5)1(6)7/h1-4,9-10,12H,5-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyVHFHVAKRFJXUHZ-JGAZGGJJSA-N
MW415.40 g/mol
LogP1.66
Rot. Bonds3

About (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022116) has the molecular formula C16H16F3N5O3S and a molecular weight of 415.40 g/mol. Its IUPAC name is (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022116
Molecular FormulaC16H16F3N5O3S
Molecular Weight415.40 g/mol
Exact Mass415.09
IUPAC Name(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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(Cc3nccs3)C[C@H]2CN1c1cncnc1
InChIInChI=1S/C14H15N5OS.C2HF3O2/c20-14-12-7-18(8-13-17-1-2-21-13)5-10(12)6-19(14)11-3-15-9-16-4-11;3-2(4,5)1(6)7/h1-4,9-10,12H,5-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyVHFHVAKRFJXUHZ-JGAZGGJJSA-N
XLogP1.66
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022116) is (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-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(Cc3nccs3)C[C@H]2CN1c1cncnc1.
What is the InChIKey of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VHFHVAKRFJXUHZ-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H15N5OS.C2HF3O2/c20-14-12-7-18(8-13-17-1-2-21-13)5-10(12)6-19(14)11-3-15-9-16-4-11;3-2(4,5)1(6)7/h1-4,9-10,12H,5-8H2;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 415.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).