N-(3-Trifluoromethylphenyl)pyrazine-2-carboxamide

ID: ALA510601

Cas Number: 81172-86-3

PubChem CID: 279879

Max Phase: Preclinical

Molecular Formula: C12H8F3N3O

Molecular Weight: 267.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1

Standard InChI:  InChI=1S/C12H8F3N3O/c13-12(14,15)8-2-1-3-9(6-8)18-11(19)10-7-16-4-5-17-10/h1-7H,(H,18,19)

Standard InChI Key:  HSMQXQUUMWQMJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.9264   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -5.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -5.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -4.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -4.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -3.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -4.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -4.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -4.9250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -3.7989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -5.2308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 15 10  1  0
  3  4  2  0
 12 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  1  0
  7  9  2  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA510601

   N-[3-(trifluoromethyl)phenyl]pyrazine-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: 267.21

Molecular Weight (Monoisotopic): 267.0619

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -2.27

References

1. Dolezal M, Dolezal M, Cmedlova P, Palek L, Vinsova J, Kunes J, Buchta V, Jampilek J, Kralova K..  (2008)  Synthesis and antimycobacterial evaluation of substituted pyrazinecarboxamides.,  43  (5): [PMID:17870211] [10.1016/j.ejmech.2007.07.013]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays