ID: ALA204007

Max Phase: Preclinical

Molecular Formula: C13H6Cl2F6N2

Molecular Weight: 375.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F

Standard InChI:  InChI=1S/C13H6Cl2F6N2/c14-7-1-5(13(19,20)21)2-8(15)11(7)23-4-6-9(22-23)3-10(16)12(6,17)18/h1-2,4,10H,3H2

Standard InChI Key:  BSYLJJWKPMXDCA-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: 375.10

Molecular Weight (Monoisotopic): 373.9812

AlogP: 5.18

#Rotatable Bonds: 1

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.32

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.83

References

1. Meegalla SK, Doller D, Liu R, Sha D, Lee Y, Soll RM, Wisnewski N, Silver GM, Dhanoa D..  (2006)  Synthesis and insecticidal activity of fluorinated 2-(2,6-dichloro-4-trifluoromethylphenyl)-2,4,5,6-tetrahydrocyclopentapyrazoles.,  16  (6): [PMID:16386419] [10.1016/j.bmcl.2005.12.012]

Source

Source(1):

• Scientific Literature