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

C31H27N5O2 — CID 73024570

IUPAC2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESC#CC1CCCN1C(=O)c1cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C31H27N5O2/c1-3-26-13-9-15-36(26)29(37)25-17-23(27-14-8-7-12-22(27)20-32)16-24(18-25)28-34-35-30(38-28)31(2,33)19-21-10-5-4-6-11-21/h1,4-8,10-12,14,16-18,26H,9,13,15,19,33H2,2H3
InChIKeyRFONNZBOQIRHCW-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.93
Rot. Bonds6

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

2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile (PubChem CID 73024570) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile
PubChem CID73024570
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC Name2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESC#CC1CCCN1C(=O)c1cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C31H27N5O2/c1-3-26-13-9-15-36(26)29(37)25-17-23(27-14-8-7-12-22(27)20-32)16-24(18-25)28-34-35-30(38-28)31(2,33)19-21-10-5-4-6-11-21/h1,4-8,10-12,14,16-18,26H,9,13,15,19,33H2,2H3
InChIKeyRFONNZBOQIRHCW-UHFFFAOYSA-N
XLogP4.93
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile (CID 73024570) is 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile is C#CC1CCCN1C(=O)c1cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is RFONNZBOQIRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-3-26-13-9-15-36(26)29(37)25-17-23(27-14-8-7-12-22(27)20-32)16-24(18-25)28-34-35-30(38-28)31(2,33)19-21-10-5-4-6-11-21/h1,4-8,10-12,14,16-18,26H,9,13,15,19,33H2,2H3.
What are the key properties of 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 501.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 73024570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).