2-chloro-N-(2-isopropylphenyl)nicotinamide

ID: ALA2286804

Cas Number: 57842-00-9

PubChem CID: 185891

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O

Molecular Weight: 274.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccccc1NC(=O)c1cccnc1Cl

Standard InChI:  InChI=1S/C15H15ClN2O/c1-10(2)11-6-3-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h3-10H,1-2H3,(H,18,19)

Standard InChI Key:  OCUKHFMCVBCCFV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   34.6962   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6950   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4031   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1128   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1099   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4013   -1.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8161   -1.1823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.8211   -2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8224   -3.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5282   -2.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2365   -2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2332   -3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9407   -4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6487   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6448   -2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9367   -2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9312   -1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6362   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2208   -1.1887    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
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286804

   2-Chloro-N-(2-propan-2-ylphenyl)pyridine-3-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: 274.75

Molecular Weight (Monoisotopic): 274.0873

AlogP: 4.11

#Rotatable Bonds: 3

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: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.74

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