[(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)

C25H33F9N4O7S — CID 155823822

About [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)

[(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155823822) has the molecular formula C25H33F9N4O7S and a molecular weight of 704.61 g/mol. Its IUPAC name is [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823822
• Molecular Formula: C25H33F9N4O7S
• Molecular Weight: 704.61 g/mol
• Exact Mass: 704.19
• IUPAC Name: [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2C[C@@H]3C[C@@H](C(=O)N4CCN(C)CC4)N(C)[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N4OS.3C2HF3O2/c1-14-4-5-16(25-14)12-22-11-15-10-17(21(3)18(15)13-22)19(24)23-8-6-20(2)7-9-23;3*3-2(4,5)1(6)7/h4-5,15,17-18H,6-13H2,1-3H3;3*(H,6,7)/t15-,17-,18+;;;/m0.../s1
• InChIKey: VYLNDQLEDNKTGH-BJMAWWAESA-N
• XLogP: 3.23
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) (CID 155823822) is [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@@H]3C[C@@H](C(=O)N4CCN(C)CC4)N(C)[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VYLNDQLEDNKTGH-BJMAWWAESA-N. The full InChI is InChI=1S/C19H30N4OS.3C2HF3O2/c1-14-4-5-16(25-14)12-22-11-15-10-17(21(3)18(15)13-22)19(24)23-8-6-20(2)7-9-23;3*3-2(4,5)1(6)7/h4-5,15,17-18H,6-13H2,1-3H3;3*(H,6,7)/t15-,17-,18+;;;/m0.../s1.

What are the key properties of [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?

[(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 704.61 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).