1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C22H24F6N4O5S — CID 127022334

About 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022334) has the molecular formula C22H24F6N4O5S and a molecular weight of 570.51 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022334
• Molecular Formula: C22H24F6N4O5S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.14
• IUPAC Name: 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2C[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N4OS.2C2HF3O2/c1-13-20-17(12-24-13)11-21-7-14-9-22(10-15(14)8-21)18(23)6-16-4-2-3-5-19-16;2*3-2(4,5)1(6)7/h2-5,12,14-15H,6-11H2,1H3;2*(H,6,7)/t14-,15+
• InChIKey: RQTUUTQQYMQKMC-JSXJMZBESA-N
• XLogP: 3.25
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 127022334) is 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RQTUUTQQYMQKMC-JSXJMZBESA-N. The full InChI is InChI=1S/C18H22N4OS.2C2HF3O2/c1-13-20-17(12-24-13)11-21-7-14-9-22(10-15(14)8-21)18(23)6-16-4-2-3-5-19-16;2*3-2(4,5)1(6)7/h2-5,12,14-15H,6-11H2,1H3;2*(H,6,7)/t14-,15+;;.

What are the key properties of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).