2-(4-chloro-3-(trifluoromethyl)benzylidene)hydrazinecarboximidamide hydrochloride

ID: ALA4794542

PubChem CID: 44542177

Max Phase: Preclinical

Molecular Formula: C9H9Cl2F3N4

Molecular Weight: 264.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C9H8ClF3N4.ClH/c10-7-2-1-5(4-16-17-8(14)15)3-6(7)9(11,12)13;/h1-4H,(H4,14,15,17);1H/b16-4+;

Standard InChI Key:  OMYOUCJVJYJITH-CQCNNJTASA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8757    1.2964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    2.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    2.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -0.1094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.1281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    2.3656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.9531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  3 14  1  0
  4 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.64

Molecular Weight (Monoisotopic): 264.0390

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 74.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.22

CX LogP: 2.45

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.44

Np Likeness Score: -1.82

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature