2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C35H30FN5O2 — CID 58990107

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 58990107) has the molecular formula C35H30FN5O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
• PubChem CID: 58990107
• Molecular Formula: C35H30FN5O2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.24
• IUPAC Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
• SMILES: C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3ccc(F)cc3)cc(-c3ccccc3C#N)c2)o1
• InChI: InChI=1S/C35H30FN5O2/c1-35(38,21-23-8-3-2-4-9-23)34-40-39-32(43-34)27-18-26(30-11-6-5-10-25(30)22-37)19-28(20-27)33(42)41-17-7-12-31(41)24-13-15-29(36)16-14-24/h2-6,8-11,13-16,18-20,31H,7,12,17,21,38H2,1H3/t31?,35-/m1/s1
• InChIKey: RWMIQXRIQLVRPY-NOUYKBLCSA-N
• XLogP: 6.81
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 58990107) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3ccc(F)cc3)cc(-c3ccccc3C#N)c2)o1.

What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The InChIKey is RWMIQXRIQLVRPY-NOUYKBLCSA-N. The full InChI is InChI=1S/C35H30FN5O2/c1-35(38,21-23-8-3-2-4-9-23)34-40-39-32(43-34)27-18-26(30-11-6-5-10-25(30)22-37)19-28(20-27)33(42)41-17-7-12-31(41)24-13-15-29(36)16-14-24/h2-6,8-11,13-16,18-20,31H,7,12,17,21,38H2,1H3/t31?,35-/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-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 571.66 g/mol, XLogP of 6.81, 7 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-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 58990107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).