5-(2-(Trifluoromethyl)phenyl)-1H-indazole

ID: ALA3298242

Chembl Id: CHEMBL3298242

PubChem CID: 90645447

Max Phase: Preclinical

Molecular Formula: C14H9F3N2

Molecular Weight: 262.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1

Standard InChI:  InChI=1S/C14H9F3N2/c15-14(16,17)12-4-2-1-3-11(12)9-5-6-13-10(7-9)8-18-19-13/h1-8H,(H,18,19)

Standard InChI Key:  PJYBQLCOMOPZIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3298242

   5-[2-(trifluoromethyl)phenyl]-1H-indazole

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: 262.23

Molecular Weight (Monoisotopic): 262.0718

AlogP: 4.25

#Rotatable Bonds: 1

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.97

CX Basic pKa: 1.65

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.37

References

1. Rooney L, Vidal A, D'Souza AM, Devereux N, Masick B, Boissel V, West R, Head V, Stringer R, Lao J, Petrus MJ, Patapoutian A, Nash M, Stoakley N, Panesar M, Verkuyl JM, Schumacher AM, Petrassi HM, Tully DC..  (2014)  Discovery, optimization, and biological evaluation of 5-(2-(trifluoromethyl)phenyl)indazoles as a novel class of transient receptor potential A1 (TRPA1) antagonists.,  57  (12): [PMID:24884675] [10.1021/jm401986p]

Source

Source(1):

• Scientific Literature