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

ID: ALA4782122

PubChem CID: 162664050

Max Phase: Preclinical

Molecular Formula: C18H18F3N5O2

Molecular Weight: 393.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H18F3N5O2/c19-18(20,21)28-15-6-4-14(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:  PAFWRCFXMCMCJZ-YDZHTSKRSA-N

Molfile:  

 
     RDKit          2D

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   10.8312   -7.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5461   -8.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625   -7.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5443   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -8.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933   -8.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -8.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024   -9.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213   -8.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720   -9.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593   -8.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682  -10.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -9.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -8.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -8.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838  -10.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143  -10.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679  -10.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547  -10.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389  -10.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -9.3629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -9.7713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
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  2  7  1  0
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 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782122

   ---

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: 393.37

Molecular Weight (Monoisotopic): 393.1413

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 70.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.78

CX Basic pKa: 6.42

CX LogP: 3.77

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -2.16

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