2-chloro-N-(2-ethyl-3-methylphenyl)nicotinamide

ID: ALA2286808

PubChem CID: 76309187

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O

Molecular Weight: 274.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(C)cccc1NC(=O)c1cccnc1Cl

Standard InChI:  InChI=1S/C15H15ClN2O/c1-3-11-10(2)6-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h4-9H,3H2,1-2H3,(H,18,19)

Standard InChI Key:  HQPFVMMBRDYFSO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   28.2949   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2937   -6.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0018   -6.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7114   -6.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7086   -5.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0000   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4148   -5.1321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.4198   -6.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4211   -7.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1268   -6.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8352   -6.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8318   -7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5394   -7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2474   -7.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2435   -6.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5354   -6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5299   -5.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348   -5.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9491   -6.3510    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
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286808

   2-chloro-N-(2-ethyl-3-methylphenyl)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: 3.86

#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: 4.14

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.56

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