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

ID: ALA2288012

PubChem CID: 76312965

Max Phase: Preclinical

Molecular Formula: C19H12F6N2O

Molecular Weight: 398.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H12F6N2O/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(27-26-11)28-15-7-3-6-14(10-15)19(23,24)25/h2-10H,1H3

Standard InChI Key:  HGLKLKVHIDVJLU-UHFFFAOYSA-N

Molfile:  

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   11.7675  -25.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5965  -25.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8832  -25.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795  -25.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3055  -26.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3064  -27.8029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0128  -26.5763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095  -27.3924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2288012

   6-Methyl-3-[3-(trifluoromethyl)phenoxy]-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: 398.31

Molecular Weight (Monoisotopic): 398.0854

AlogP: 6.28

#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: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.00

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