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

C20H23F3N4O3 — CID 45487917

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

(3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487917) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 45487917
• Molecular Formula: C20H23F3N4O3
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.17
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1
• InChI: InChI=1S/C20H23F3N4O3/c1-20(9-29-10-20)19-25-18(26-30-19)16-3-2-4-27(16)17(28)7-12(24)5-11-6-14(22)15(23)8-13(11)21/h6,8,12,16H,2-5,7,9-10,24H2,1H3/t12-,16+/m1/s1
• InChIKey: HNAHCIZSOVEPDF-WBMJQRKESA-N
• XLogP: 2.40
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	2.40
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)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487917) is (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

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

The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1.

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

The InChIKey is HNAHCIZSOVEPDF-WBMJQRKESA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-20(9-29-10-20)19-25-18(26-30-19)16-3-2-4-27(16)17(28)7-12(24)5-11-6-14(22)15(23)8-13(11)21/h6,8,12,16H,2-5,7,9-10,24H2,1H3/t12-,16+/m1/s1.

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

(3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 424.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).