4-(Pyridin-2-yl)-N'-(4-(trifluoromethyl)benzylidene)piperazine-1-carbohydrazide

ID: ALA4748077

PubChem CID: 162649908

Max Phase: Preclinical

Molecular Formula: C18H18F3N5O

Molecular Weight: 377.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccn2)CC1

Standard InChI:  InChI=1S/C18H18F3N5O/c19-18(20,21)15-6-4-14(5-7-15)13-23-24-17(27)26-11-9-25(10-12-26)16-3-1-2-8-22-16/h1-8,13H,9-12H2,(H,24,27)/b23-13+

Standard InChI Key:  AXEQAWVHVFYXJD-YDZHTSKRSA-N

Molfile:  

 
     RDKit          2D

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   35.3371   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3360   -8.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0508   -8.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7673   -8.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7644   -7.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0490   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6248   -8.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9107   -8.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1980   -8.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1932   -9.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9072  -10.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6261   -9.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4768  -10.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7642   -9.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4730  -10.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0478  -10.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3352   -9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6188  -10.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9087   -9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1929  -10.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1887  -10.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9063  -11.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6192  -10.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4729  -11.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7597  -10.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4701  -12.0818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7550  -11.6628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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  2  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4748077

   ---

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: 377.37

Molecular Weight (Monoisotopic): 377.1463

AlogP: 2.97

#Rotatable Bonds: 3

Polar Surface Area: 60.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.78

CX Basic pKa: 6.42

CX LogP: 3.22

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -2.27

References

1. Tripathi A,Choubey PK,Sharma P,Seth A,Tripathi PN,Tripathi MK,Prajapati SK,Krishnamurthy S,Shrivastava SK.  (2019)  Design and development of molecular hybrids of 2-pyridylpiperazine and 5-phenyl-1,3,4-oxadiazoles as potential multifunctional agents to treat Alzheimer's disease.,  183  [PMID:31561043] [10.1016/j.ejmech.2019.111707]

Source

Source(1):

• Scientific Literature