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

C32H28FN5O2 — CID 58990101

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58990101) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58990101
• Molecular Formula: C32H28FN5O2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile
• SMILES: CC#CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(F)c2C#N)c1
• InChI: InChI=1S/C32H28FN5O2/c1-3-9-25-12-8-15-38(25)30(39)24-17-22(26-13-7-14-28(33)27(26)20-34)16-23(18-24)29-36-37-31(40-29)32(2,35)19-21-10-5-4-6-11-21/h4-7,10-11,13-14,16-18,25H,8,12,15,19,35H2,1-2H3/t25?,32-/m1/s1
• InChIKey: IDBZHKMQPZKSSE-YNKGCYCKSA-N
• XLogP: 5.46
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.46
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-prop-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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile (CID 58990101) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-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-prop-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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile is CC#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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile?

The InChIKey is IDBZHKMQPZKSSE-YNKGCYCKSA-N. The full InChI is InChI=1S/C32H28FN5O2/c1-3-9-25-12-8-15-38(25)30(39)24-17-22(26-13-7-14-28(33)27(26)20-34)16-23(18-24)29-36-37-31(40-29)32(2,35)19-21-10-5-4-6-11-21/h4-7,10-11,13-14,16-18,25H,8,12,15,19,35H2,1-2H3/t25?,32-/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-prop-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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 533.61 g/mol, XLogP of 5.46, 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-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58990101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).