(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;formic acid

C22H26F3N5O5 — CID 69255911

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;formic acid

(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;formic acid (PubChem CID 69255911) has the molecular formula C22H26F3N5O5 and a molecular weight of 497.47 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;formic acid.

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;formic acid
• PubChem CID: 69255911
• Molecular Formula: C22H26F3N5O5
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.19
• 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;formic acid
• SMILES: CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1.O=CO
• InChI: InChI=1S/C21H24F3N5O3.CH2O2/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;2-1-3/h6,8,13-14,18H,2-5,7,9-10,25H2,1H3;1H,(H,2,3)/t14-,18+;/m1./s1
• InChIKey: XBXIPTVHWVPMEM-CQZNTPMBSA-N
• XLogP: 1.76
• TPSA: 142.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;formic acid?

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;formic acid (CID 69255911) 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;formic acid.

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;formic acid?

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;formic acid is CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1.O=CO.

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;formic acid?

The InChIKey is XBXIPTVHWVPMEM-CQZNTPMBSA-N. The full InChI is InChI=1S/C21H24F3N5O3.CH2O2/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;2-1-3/h6,8,13-14,18H,2-5,7,9-10,25H2,1H3;1H,(H,2,3)/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;formic acid?

(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;formic acid has a molecular weight of 497.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 69255911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).