4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one

C24H27F3N6OS — CID 126534205

About 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one

4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one (PubChem CID 126534205) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
• PubChem CID: 126534205
• Molecular Formula: C24H27F3N6OS
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
• SMILES: Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cc(F)cc4F)[C@@H]3C2)nnc1-c1ccn(C)c(=O)c1
• InChI: InChI=1S/C24H27F3N6OS/c1-30-7-4-15(10-21(30)34)23-28-29-24(31(23)2)35-9-3-6-32-13-16-5-8-33(20(16)14-32)22-18(26)11-17(25)12-19(22)27/h4,7,10-12,16,20H,3,5-6,8-9,13-14H2,1-2H3/t16-,20+/m0/s1
• InChIKey: ZRQADOCXGLFZJC-OXJNMPFZSA-N
• XLogP: 3.29
• TPSA: 59.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?

The IUPAC name of 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one (CID 126534205) is 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?

The canonical SMILES for 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one is Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cc(F)cc4F)[C@@H]3C2)nnc1-c1ccn(C)c(=O)c1.

What is the InChIKey of 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?

The InChIKey is ZRQADOCXGLFZJC-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-30-7-4-15(10-21(30)34)23-28-29-24(31(23)2)35-9-3-6-32-13-16-5-8-33(20(16)14-32)22-18(26)11-17(25)12-19(22)27/h4,7,10-12,16,20H,3,5-6,8-9,13-14H2,1-2H3/t16-,20+/m0/s1.

What are the key properties of 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?

4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one has a molecular weight of 504.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[(3aS,6aS)-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 126534205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).