(2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5S — CID 127023012

About (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023012) has the molecular formula C20H28F6N4O5S and a molecular weight of 550.52 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023012
• Molecular Formula: C20H28F6N4O5S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.17
• IUPAC Name: (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)[C@@H]1C[C@H]2CN(Cc3csc(C)n3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4OS.2C2HF3O2/c1-10(2)20-14(16(21)17-4)5-12-6-19(8-15(12)20)7-13-9-22-11(3)18-13;2*3-2(4,5)1(6)7/h9-10,12,14-15H,5-8H2,1-4H3,(H,17,21);2*(H,6,7)/t12-,14-,15+;;/m0../s1
• InChIKey: GRAPYCHUYYDPIW-GMSLBMLDSA-N
• XLogP: 2.75
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023012) is (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@@H]1C[C@H]2CN(Cc3csc(C)n3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GRAPYCHUYYDPIW-GMSLBMLDSA-N. The full InChI is InChI=1S/C16H26N4OS.2C2HF3O2/c1-10(2)20-14(16(21)17-4)5-12-6-19(8-15(12)20)7-13-9-22-11(3)18-13;2*3-2(4,5)1(6)7/h9-10,12,14-15H,5-8H2,1-4H3,(H,17,21);2*(H,6,7)/t12-,14-,15+;;/m0../s1.

What are the key properties of (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).