1-(3-chloropyridin-2-yl)-N-(4-cyano-2-methyl-6-(2-methyl-1-(S-methylsulfonimidoyl)propan-2-ylcarbamoyl)phenyl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamide

ID: ALA2288195

Chembl Id: CHEMBL2288195

PubChem CID: 59743189

Max Phase: Preclinical

Molecular Formula: C25H25ClF3N7O4S

Molecular Weight: 612.03

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25ClF3N7O4S/c1-14-8-15(11-30)9-16(22(37)34-24(2,3)13-41(4,31)39)20(14)33-23(38)18-10-19(40-12-25(27,28)29)35-36(18)21-17(26)6-5-7-32-21/h5-10,31H,12-13H2,1-4H3,(H,33,38)(H,34,37)

Standard InChI Key:  WCITVPPKHCYYAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288195

   2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]phenyl]-5-(2,2,2-trifluoroethoxy)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: 612.03

Molecular Weight (Monoisotopic): 611.1329

AlogP: 4.48

#Rotatable Bonds: 9

Polar Surface Area: 162.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.73

CX Basic pKa: 2.95

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.71

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