2-[alpha-Methoxyimino-2-(5-trifluoromethyl-2-pyridyloxy-methyl)benzyl]-1-methyl-imidazole

ID: ALA2286160

PubChem CID: 76312855

Max Phase: Preclinical

Molecular Formula: C19H17F3N4O2

Molecular Weight: 390.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\c1ccccc1COc1ccc(C(F)(F)F)cn1)c1nccn1C

Standard InChI:  InChI=1S/C19H17F3N4O2/c1-26-10-9-23-18(26)17(25-27-2)15-6-4-3-5-13(15)12-28-16-8-7-14(11-24-16)19(20,21)22/h3-11H,12H2,1-2H3/b25-17+

Standard InChI Key:  QZYIFFVMHAAIFT-KOEQRZSOSA-N

Molfile:  

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    4.5078  -16.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241  -15.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213  -14.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9311  -13.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3893  -14.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5019  -11.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858  -10.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702  -11.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758  -11.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -9.5210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -9.5272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -9.1077    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:

   

   ALA2286160

   (E)-N-methoxy-1-(1-methylimidazol-2-yl)-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]methanimine

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: 390.37

Molecular Weight (Monoisotopic): 390.1304

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 61.53

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.69

References

1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T.  (2001)  Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives,  26  (2): [10.1584/jpestics.26.169]

Source

Source(1):

• Scientific Literature