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

ID: ALA2285699

Chembl Id: CHEMBL2285699

PubChem CID: 59743171

Max Phase: Preclinical

Molecular Formula: C24H25Cl2F3N6O4S

Molecular Weight: 621.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H25Cl2F3N6O4S/c1-13-8-14(25)9-15(21(36)33-23(2,3)12-40(4,30)38)19(13)32-22(37)17-10-18(39-11-24(27,28)29)34-35(17)20-16(26)6-5-7-31-20/h5-10,30H,11-12H2,1-4H3,(H,32,37)(H,33,36)

Standard InChI Key:  SMLISCSLTOAOSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285699

   N-[4-chloro-2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]phenyl]-2-(3-chloropyridin-2-yl)-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: 621.47

Molecular Weight (Monoisotopic): 620.0987

AlogP: 5.26

#Rotatable Bonds: 9

Polar Surface Area: 139.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.82

CX Basic pKa: 2.91

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.70

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