N-(4-Phenoxyphenyl)-2-pyridinecarboxamide

ID: ALA2269050

Cas Number: 255904-96-2

PubChem CID: 3959660

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccn1

Standard InChI:  InChI=1S/C18H14N2O2/c21-18(17-8-4-5-13-19-17)20-14-9-11-16(12-10-14)22-15-6-2-1-3-7-15/h1-13H,(H,20,21)

Standard InChI Key:  XFPCYFKZKFLIGH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2084   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457   -2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -4.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -3.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269050

   N-(4-phenoxyphenyl)pyridine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.49

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.43

References

1. Balcells M, Avilla J, Profitos J, Canela R..  (2000)  Synthesis of phenoxyphenyl pyridine and pyrazine carboxamides. Activity against Cydia pomonella (L.) eggs.,  48  (1): [PMID:10637056] [10.1021/jf990404e]

Source

Source(1):

• Scientific Literature