2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

C16H16F6N6O4S — CID 155837082

IUPAC2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C12H14N6S.2C2HF3O2/c1-4-13-11(14-5-1)17-6-2-10-9(17)3-7-18(10)12-16-15-8-19-12;2*3-2(4,5)1(6)7/h1,4-5,8-10H,2-3,6-7H2;2*(H,6,7)/t9-,10+;;/m1../s1
InChIKeyQEHQOQHMSOJHNF-NKRBYZSKSA-N
MW502.40 g/mol
LogP2.45
Rot. Bonds2

About 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837082) has the molecular formula C16H16F6N6O4S and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837082
Molecular FormulaC16H16F6N6O4S
Molecular Weight502.40 g/mol
Exact Mass502.09
IUPAC Name2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C12H14N6S.2C2HF3O2/c1-4-13-11(14-5-1)17-6-2-10-9(17)3-7-18(10)12-16-15-8-19-12;2*3-2(4,5)1(6)7/h1,4-5,8-10H,2-3,6-7H2;2*(H,6,7)/t9-,10+;;/m1../s1
InChIKeyQEHQOQHMSOJHNF-NKRBYZSKSA-N
XLogP2.45
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (CID 155837082) is 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H]2CCN3c2nncs2)nc1.
What is the InChIKey of 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QEHQOQHMSOJHNF-NKRBYZSKSA-N. The full InChI is InChI=1S/C12H14N6S.2C2HF3O2/c1-4-13-11(14-5-1)17-6-2-10-9(17)3-7-18(10)12-16-15-8-19-12;2*3-2(4,5)1(6)7/h1,4-5,8-10H,2-3,6-7H2;2*(H,6,7)/t9-,10+;;/m1../s1.
What are the key properties of 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).