2-chloro-N-phenylnicotinamide

ID: ALA2286799

Cas Number: 56149-29-2

PubChem CID: 171495

Max Phase: Preclinical

Molecular Formula: C12H9ClN2O

Molecular Weight: 232.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cccnc1Cl

Standard InChI:  InChI=1S/C12H9ClN2O/c13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9/h1-8H,(H,15,16)

Standard InChI Key:  MPNXSZJPSVBLHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.9437   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.8976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -3.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -2.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -2.1249    0.0000 C   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
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286799

   2-Chloro-N-phenyl-3-pyridinecarboxamide

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: 232.67

Molecular Weight (Monoisotopic): 232.0403

AlogP: 2.99

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -1.95

References

1. ODA M, SASAKI N, SAKAKI T, NONAKA N, YAMAGISHI K, TOMITA H.  (1992)  Structure-Activity Relationships of 2-Chloropyridine-3-carboxamide Fungicides,  17  (2): [10.1584/jpestics.17.2_91]

Source

Source(1):

• Scientific Literature