3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one

C22H28F3N5O3 — CID 143151271

About 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one

3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one (PubChem CID 143151271) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one
• PubChem CID: 143151271
• Molecular Formula: C22H28F3N5O3
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.21
• IUPAC Name: 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one
• SMILES: NC(CCc1cc(F)c(F)cc1F)CC(=O)N1CCC[C@H]1c1nc(N2CCCOCC2)no1
• InChI: InChI=1S/C22H28F3N5O3/c23-16-13-18(25)17(24)11-14(16)4-5-15(26)12-20(31)30-7-1-3-19(30)21-27-22(28-33-21)29-6-2-9-32-10-8-29/h11,13,15,19H,1-10,12,26H2/t15?,19-/m0/s1
• InChIKey: LMOHCKSCJWBNOT-FUBQLUNQSA-N
• XLogP: 2.73
• TPSA: 97.72 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	467.49
LogP ≤ 5	2.73
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-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one?

The IUPAC name of 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one (CID 143151271) is 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one.

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

The canonical SMILES for 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one is NC(CCc1cc(F)c(F)cc1F)CC(=O)N1CCC[C@H]1c1nc(N2CCCOCC2)no1.

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

The InChIKey is LMOHCKSCJWBNOT-FUBQLUNQSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c23-16-13-18(25)17(24)11-14(16)4-5-15(26)12-20(31)30-7-1-3-19(30)21-27-22(28-33-21)29-6-2-9-32-10-8-29/h11,13,15,19H,1-10,12,26H2/t15?,19-/m0/s1.

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

3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one has a molecular weight of 467.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(2S)-2-[3-(1,4-oxazepan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-5-(2,4,5-trifluorophenyl)pentan-1-one is sourced from PubChem (CID 143151271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).