4-(6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazin-3-yloxy)benzonitrile

ID: ALA2288010

PubChem CID: 76312963

Max Phase: Preclinical

Molecular Formula: C19H12F3N3O

Molecular Weight: 355.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2ccc(C#N)cc2)nn1

Standard InChI:  InChI=1S/C19H12F3N3O/c1-12-9-17(14-3-2-4-15(10-14)19(20,21)22)18(25-24-12)26-16-7-5-13(11-23)6-8-16/h2-10H,1H3

Standard InChI Key:  VKIMKQZHWCVULC-UHFFFAOYSA-N

Molfile:  

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   34.0718  -20.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2016  -24.0345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1979  -20.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3157  -19.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6024  -19.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8987  -19.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0169  -19.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7234  -18.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2288010

   4-[6-Methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxybenzonitrile

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: 355.32

Molecular Weight (Monoisotopic): 355.0932

AlogP: 5.13

#Rotatable Bonds: 3

Polar Surface Area: 58.80

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.42

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