N-[4-chloro-2-[[2-(N-cyano-S-methyl-sulfonimidoyl)-1,1-dimethyl-ethyl]carbamoyl]-6-methyl-phenyl]-2-(3-chloro-2-pyridyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

ID: ALA2288191

Chembl Id: CHEMBL2288191

PubChem CID: 76316517

Max Phase: Preclinical

Molecular Formula: C24H22Cl2F3N7O3S

Molecular Weight: 616.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(C)(=O)=NC#N)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl

Standard InChI:  InChI=1S/C24H22Cl2F3N7O3S/c1-13-8-14(25)9-15(21(37)34-23(2,3)11-40(4,39)32-12-30)19(13)33-22(38)17-10-18(24(27,28)29)35-36(17)20-16(26)6-5-7-31-20/h5-10H,11H2,1-4H3,(H,33,38)(H,34,37)

Standard InChI Key:  HIHJLRJUGHOMOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288191

   N-[4-chloro-2-[[1-(N-cyano-S-methylsulfonimidoyl)-2-methylpropan-2-yl]carbamoyl]-6-methylphenyl]-2-(3-chloropyridin-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide

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: 616.45

Molecular Weight (Monoisotopic): 615.0834

AlogP: 5.24

#Rotatable Bonds: 7

Polar Surface Area: 142.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.86

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.69

References

1. Gnamm C, Jeanguenat A, Dutton AC, Grimm C, Kloer DP, Crossthwaite AJ..  (2012)  Novel diamide insecticides: sulfoximines, sulfonimidamides and other new sulfonimidoyl derivatives.,  22  (11): [PMID:22552196] [10.1016/j.bmcl.2012.03.106]

Source

Source(1):

• Scientific Literature