3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H24F3N5O4S — CID 69256513

About 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 69256513) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 69256513
• Molecular Formula: C20H24F3N5O4S
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.15
• IUPAC Name: 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: CS(=O)(=O)N1CC(c2noc(C3CCCN3C(=O)CC(N)Cc3cc(F)c(F)cc3F)n2)C1
• InChI: InChI=1S/C20H24F3N5O4S/c1-33(30,31)27-9-12(10-27)19-25-20(32-26-19)17-3-2-4-28(17)18(29)7-13(24)5-11-6-15(22)16(23)8-14(11)21/h6,8,12-13,17H,2-5,7,9-10,24H2,1H3
• InChIKey: PVNYXURJZQIDKR-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 122.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 69256513) is 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CS(=O)(=O)N1CC(c2noc(C3CCCN3C(=O)CC(N)Cc3cc(F)c(F)cc3F)n2)C1.

What is the InChIKey of 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is PVNYXURJZQIDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-33(30,31)27-9-12(10-27)19-25-20(32-26-19)17-3-2-4-28(17)18(29)7-13(24)5-11-6-15(22)16(23)8-14(11)21/h6,8,12-13,17H,2-5,7,9-10,24H2,1H3.

What are the key properties of 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 487.50 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 69256513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).