1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

C22H24F3N3O3S — CID 89482670

About 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 89482670) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 89482670
• Molecular Formula: C22H24F3N3O3S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.15
• IUPAC Name: 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: NC(CC(=O)N1CC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H24F3N3O3S/c23-18-11-20(25)19(24)9-15(18)8-16(26)10-22(29)28-7-6-14-12-27(13-21(14)28)32(30,31)17-4-2-1-3-5-17/h1-5,9,11,14,16,21H,6-8,10,12-13,26H2/t14-,16?,21+/m0/s1
• InChIKey: IWPWAAZEWNQOLG-YYCTWMQJSA-N
• XLogP: 2.29
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (CID 89482670) is 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is IWPWAAZEWNQOLG-YYCTWMQJSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c23-18-11-20(25)19(24)9-15(18)8-16(26)10-22(29)28-7-6-14-12-27(13-21(14)28)32(30,31)17-4-2-1-3-5-17/h1-5,9,11,14,16,21H,6-8,10,12-13,26H2/t14-,16?,21+/m0/s1.

What are the key properties of 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?

1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 467.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 89482670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).