3-[5-(2-Trifluoromethyl-phenyl)-1H-imidazol-2-yl]-pyridine

ID: ALA120117

PubChem CID: 44345971

Max Phase: Preclinical

Molecular Formula: C15H10F3N3

Molecular Weight: 289.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1-c1c[nH]c(-c2cccnc2)n1

Standard InChI:  InChI=1S/C15H10F3N3/c16-15(17,18)12-6-2-1-5-11(12)13-9-20-14(21-13)10-4-3-7-19-8-10/h1-9H,(H,20,21)

Standard InChI Key:  AQNIAXWUGXAORM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.4167   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -3.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -1.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  8  1  0
  6  4  1  0
  7  3  1  0
  8  7  2  0
  9  1  1  0
 10 14  2  0
 11  5  1  0
 12  5  1  0
 13  5  1  0
 14  9  1  0
 15  8  1  0
 16  7  1  0
 17  9  2  0
 18 19  2  0
 19 17  1  0
 20 16  2  0
 21 20  1  0
  6  3  2  0
 18 10  1  0
 21 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA120117

   3-[5-(2-Trifluoromethyl-phenyl)-1H-imidazol-2-yl]-pyridine

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: 289.26

Molecular Weight (Monoisotopic): 289.0827

AlogP: 4.16

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 5.08

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.14

References

1. Elliott RL, Oliver RM, LaFlamme JA, Gillaspy ML, Hammond M, Hank RF, Maurer TS, Baker DL, DaSilva-Jardine PA, Stevenson RW, Mack CM, Cassella JV..  (2003)  Structure-activity relationship studies on 2-heteroaryl-4-arylimidazoles NPY5 receptor antagonists.,  13  (20): [PMID:14505677] [10.1016/s0960-894x(03)00747-9]

Source

Source(1):

• Scientific Literature