3-(3-bromophenoxy)-6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazine

ID: ALA2288008

PubChem CID: 76320197

Max Phase: Preclinical

Molecular Formula: C18H12BrF3N2O

Molecular Weight: 409.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2cccc(Br)c2)nn1

Standard InChI:  InChI=1S/C18H12BrF3N2O/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(24-23-11)25-15-7-3-6-14(19)10-15/h2-10H,1H3

Standard InChI Key:  XKBINXFQDCFMCL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.5476  -19.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5464  -20.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2545  -20.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9641  -20.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9613  -19.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2527  -19.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8398  -19.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2561  -21.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5467  -22.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5462  -22.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2543  -23.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9645  -22.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9615  -22.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6735  -23.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6762  -24.0675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3799  -22.8394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761  -23.6573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6725  -20.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3795  -20.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0846  -20.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7911  -20.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7903  -19.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0770  -19.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3733  -19.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4993  -20.8031    0.0000 Br  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
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288008

   3-(3-Bromophenoxy)-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine

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: 409.20

Molecular Weight (Monoisotopic): 408.0085

AlogP: 6.03

#Rotatable Bonds: 3

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.31

References

1. Xu H, Zhu YQ, Zou XM, Liu B, Wang Y, Hu FZ, Yang HZ..  (2012)  Synthesis and herbicidal activities of novel 3-(substituted benzyloxy or phenoxy)-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives.,  68  (2): [PMID:22076665] [10.1002/ps.2257]

Source

Source(1):

• Scientific Literature