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

ID: ALA2288009

PubChem CID: 76323852

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(Oc2ccc(Br)cc2)nn1

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

Standard InChI Key:  QAVVJNSDYGGRDF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   26.0001  -19.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9990  -20.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7070  -20.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4167  -20.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4139  -19.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7052  -19.1088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2923  -19.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7087  -21.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9993  -21.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9987  -22.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7069  -23.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4170  -22.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4141  -21.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1261  -23.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1287  -24.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8324  -22.7775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8287  -23.5954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1250  -20.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8321  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5371  -20.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2437  -20.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2429  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5295  -19.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8259  -19.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9494  -19.1047    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
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288009

   3-(4-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: -1.20

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