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

C14H15F3N6O2S — CID 171694537

IUPAC2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C12H14N6S.C2HF3O2/c1-4-13-11(14-5-1)17-6-2-10-9(17)3-7-18(10)12-16-15-8-19-12;3-2(4,5)1(6)7/h1,4-5,8-10H,2-3,6-7H2;(H,6,7)/t9-,10+;/m1./s1
InChIKeySSZBWBDMTDHFLO-UXQCFNEQSA-N
MW388.38 g/mol
LogP1.82
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171694537) has the molecular formula C14H15F3N6O2S and a molecular weight of 388.38 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;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;2,2,2-trifluoroacetic acid
PubChem CID171694537
Molecular FormulaC14H15F3N6O2S
Molecular Weight388.38 g/mol
Exact Mass388.09
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C12H14N6S.C2HF3O2/c1-4-13-11(14-5-1)17-6-2-10-9(17)3-7-18(10)12-16-15-8-19-12;3-2(4,5)1(6)7/h1,4-5,8-10H,2-3,6-7H2;(H,6,7)/t9-,10+;/m1./s1
InChIKeySSZBWBDMTDHFLO-UXQCFNEQSA-N
XLogP1.82
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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;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;2,2,2-trifluoroacetic acid (CID 171694537) 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;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;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;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is SSZBWBDMTDHFLO-UXQCFNEQSA-N. The full InChI is InChI=1S/C12H14N6S.C2HF3O2/c1-4-13-11(14-5-1)17-6-2-10-9(17)3-7-18(10)12-16-15-8-19-12;3-2(4,5)1(6)7/h1,4-5,8-10H,2-3,6-7H2;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 388.38 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).