2-(furan-2-yl)-2-oxo-N'-(4-(trifluoromethyl)phenyl)acetohydrazonoyl cyanide

ID: ALA4543198

PubChem CID: 155510549

Max Phase: Preclinical

Molecular Formula: C14H8F3N3O2

Molecular Weight: 307.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=N\Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccco1

Standard InChI:  InChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-5-10(6-4-9)19-20-11(8-18)13(21)12-2-1-7-22-12/h1-7,19H/b20-11+

Standard InChI Key:  CYWJGRQLAYECEE-RGVLZGJSSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1900   -7.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -8.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -8.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -7.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -7.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -9.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -8.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -8.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -8.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -6.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734   -8.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -9.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -9.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -9.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -8.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195   -9.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256  -10.5916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -9.3489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294  -10.1752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  3  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4543198

   ---

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: 307.23

Molecular Weight (Monoisotopic): 307.0569

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 78.39

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.22

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -1.63

References

1. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature