[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H18F3N5O3S — CID 171673172

IUPAC[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H17N5OS.C2HF3O2/c21-15(13-5-16-1-2-17-13)20-8-11-6-19(7-12(11)9-20)10-14-18-3-4-22-14;3-2(4,5)1(6)7/h1-5,11-12H,6-10H2;(H,6,7)/t11-,12+;
InChIKeyGFWLWHDOQIHBIL-IWKKHLOMSA-N
MW429.42 g/mol
LogP1.77
Rot. Bonds3

About [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171673172) has the molecular formula C17H18F3N5O3S and a molecular weight of 429.42 g/mol. Its IUPAC name is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171673172
Molecular FormulaC17H18F3N5O3S
Molecular Weight429.42 g/mol
Exact Mass429.11
IUPAC Name[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H17N5OS.C2HF3O2/c21-15(13-5-16-1-2-17-13)20-8-11-6-19(7-12(11)9-20)10-14-18-3-4-22-14;3-2(4,5)1(6)7/h1-5,11-12H,6-10H2;(H,6,7)/t11-,12+;
InChIKeyGFWLWHDOQIHBIL-IWKKHLOMSA-N
XLogP1.77
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171673172) is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GFWLWHDOQIHBIL-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H17N5OS.C2HF3O2/c21-15(13-5-16-1-2-17-13)20-8-11-6-19(7-12(11)9-20)10-14-18-3-4-22-14;3-2(4,5)1(6)7/h1-5,11-12H,6-10H2;(H,6,7)/t11-,12+;.
What are the key properties of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 429.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).