2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile

C33H30FN5O2 — CID 58990094

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58990094) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58990094
• Molecular Formula: C33H30FN5O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile
• SMILES: CCC#CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(F)c2C#N)c1
• InChI: InChI=1S/C33H30FN5O2/c1-3-4-12-26-13-9-16-39(26)31(40)25-18-23(27-14-8-15-29(34)28(27)21-35)17-24(19-25)30-37-38-32(41-30)33(2,36)20-22-10-6-5-7-11-22/h5-8,10-11,14-15,17-19,26H,3,9,13,16,20,36H2,1-2H3/t26?,33-/m1/s1
• InChIKey: NEDOLSCWOAEAOX-NXDCZNQUSA-N
• XLogP: 5.85
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile (CID 58990094) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile?

The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile is CCC#CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(F)c2C#N)c1.

What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile?

The InChIKey is NEDOLSCWOAEAOX-NXDCZNQUSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-3-4-12-26-13-9-16-39(26)31(40)25-18-23(27-14-8-15-29(34)28(27)21-35)17-24(19-25)30-37-38-32(41-30)33(2,36)20-22-10-6-5-7-11-22/h5-8,10-11,14-15,17-19,26H,3,9,13,16,20,36H2,1-2H3/t26?,33-/m1/s1.

What are the key properties of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile?

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 547.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-but-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58990094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).