({6-[chloro(difluoro)methyl]pyridin-3-yl}methyl)(methyl)oxido-lambda~4~-sulfanylidenecyanamide

ID: ALA2288412

PubChem CID: 76320229

Max Phase: Preclinical

Molecular Formula: C9H8ClF2N3OS

Molecular Weight: 279.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(Cc1ccc(C(F)(F)Cl)nc1)=NC#N

Standard InChI:  InChI=1S/C9H8ClF2N3OS/c1-17(16,15-6-13)5-7-2-3-8(14-4-7)9(10,11)12/h2-4H,5H2,1H3

Standard InChI Key:  SPYUPRUPIRGMCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   26.9763  -25.0765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.8007  -25.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3634  -24.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0035  -25.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8628  -26.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8615  -27.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5764  -27.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2927  -27.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2898  -26.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5746  -25.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1469  -27.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4327  -27.1484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1463  -28.3864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4268  -27.9681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.2457  -24.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2380  -25.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6768  -26.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9  4  1  0
  4  1  1  0
  1 15  1  0
  2 16  1  0
 16 17  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288412

   [[6-[Chloro(difluoro)methyl]pyridin-3-yl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide

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: 279.70

Molecular Weight (Monoisotopic): 279.0045

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 66.11

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.70

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -1.28

References

1. Cutler P, Slater R, Edmunds AJ, Maienfisch P, Hall RG, Earley FG, Pitterna T, Pal S, Paul VL, Goodchild J, Blacker M, Hagmann L, Crossthwaite AJ..  (2013)  Investigating the mode of action of sulfoxaflor: a fourth-generation neonicotinoid.,  69  (5): [PMID:23112103] [10.1002/ps.3413]

Source

Source(1):

• Scientific Literature