N-(4-(trifluoromethyl)phenyl)-1H-indazole-3-carboxamide

ID: ALA4475230

PubChem CID: 24234948

Max Phase: Preclinical

Molecular Formula: C15H10F3N3O

Molecular Weight: 305.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C15H10F3N3O/c16-15(17,18)9-5-7-10(8-6-9)19-14(22)13-11-3-1-2-4-12(11)20-21-13/h1-8H,(H,19,22)(H,20,21)

Standard InChI Key:  LLAVAJLDEQJADD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   18.2409  -16.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2398  -17.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9478  -17.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9460  -15.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6547  -16.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6595  -17.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4395  -17.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9168  -16.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4317  -15.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6797  -15.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4780  -15.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1293  -14.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7260  -14.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5256  -14.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7736  -13.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2230  -12.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4211  -12.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1768  -13.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4699  -11.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2680  -11.7177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9188  -11.2900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6791  -11.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475230

   N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.26

Molecular Weight (Monoisotopic): 305.0776

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.89

References

1. Arepalli SK, Lee C, Jung JK, Kim Y, Lee K, Lee H..  (2019)  Synthesis of N-arylindazole-3-carboxamide and N-benzoylindazole derivatives and their evaluation against α-MSH-stimulated melanogenesis.,  29  (18): [PMID:31387790] [10.1016/j.bmcl.2019.07.055]

Source

Source(1):

• Scientific Literature