3-(3,5-difluorophenoxy)-6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazine

ID: ALA2288002

PubChem CID: 76323851

Max Phase: Preclinical

Molecular Formula: C18H11F5N2O

Molecular Weight: 366.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2cc(F)cc(F)c2)nn1

Standard InChI:  InChI=1S/C18H11F5N2O/c1-10-5-16(11-3-2-4-12(6-11)18(21,22)23)17(25-24-10)26-15-8-13(19)7-14(20)9-15/h2-9H,1H3

Standard InChI Key:  LGVHVNFQIATITR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.5726  -15.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807  -15.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903  -15.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875  -14.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789  -13.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5729  -16.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5723  -17.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805  -17.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906  -17.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877  -16.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6997  -17.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024  -18.7847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4023  -18.3744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6987  -15.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4057  -15.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108  -15.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8173  -15.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165  -14.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1032  -13.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995  -14.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255  -15.5202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0990  -13.0699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288002

   3-(3,5-Difluorophenoxy)-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: 366.29

Molecular Weight (Monoisotopic): 366.0792

AlogP: 5.54

#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: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.26

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