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

C21H24F3N5O3 — CID 45487931

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

(3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487931) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 45487931
• Molecular Formula: C21H24F3N5O3
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.18
• IUPAC Name: (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
• InChI: InChI=1S/C21H24F3N5O3/c1-11(30)28-9-13(10-28)20-26-21(32-27-20)18-3-2-4-29(18)19(31)7-14(25)5-12-6-16(23)17(24)8-15(12)22/h6,8,13-14,18H,2-5,7,9-10,25H2,1H3/t14-,18+/m1/s1
• InChIKey: KNOTZXIQSRQETG-KDOFPFPSSA-N
• XLogP: 2.06
• TPSA: 105.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487931) is (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

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

The canonical SMILES for (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1.

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

The InChIKey is KNOTZXIQSRQETG-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-11(30)28-9-13(10-28)20-26-21(32-27-20)18-3-2-4-29(18)19(31)7-14(25)5-12-6-16(23)17(24)8-15(12)22/h6,8,13-14,18H,2-5,7,9-10,25H2,1H3/t14-,18+/m1/s1.

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

(3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 451.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).