ID: ALA2269767

Max Phase: Preclinical

Molecular Formula: C17H20F3N3O2

Molecular Weight: 355.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CC)C(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C17H20F3N3O2/c1-4-9-23(5-2)16(24)14-11-22(3)21-15(14)25-13-8-6-7-12(10-13)17(18,19)20/h6-8,10-11H,4-5,9H2,1-3H3

Standard InChI Key:  IQFAJZVHUTXFEA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 355.36

Molecular Weight (Monoisotopic): 355.1508

AlogP: 4.10

#Rotatable Bonds: 6

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -2.22

References

1. Ohno R, Watanabe A, Nagaoka M, Ueda T, Sakurai H, Hori M, Hirai K.  (2004)  Synthesis and Herbicidal Activity of New 1-Alkyl-3-aryloxypyrazole-4-carboxamide Derivatives,  29  (2): [10.1584/jpestics.29.96]

Source

Source(1):

• Scientific Literature