3-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

ID: ALA4446107

PubChem CID: 155518354

Max Phase: Preclinical

Molecular Formula: C17H14F5N3O

Molecular Weight: 371.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC)cc1F

Standard InChI:  InChI=1S/C17H14F5N3O/c1-4-12-15(9-6-11(19)13(26-3)7-10(9)18)16-23-8(2)5-14(17(20,21)22)25(16)24-12/h5-7H,4H2,1-3H3

Standard InChI Key:  OBRJWTUERCDKOF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.2228  -18.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6333  -19.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6333  -18.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9280  -18.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9280  -20.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2206  -19.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6210  -20.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9579  -21.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7656  -20.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9280  -17.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3404  -20.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3392  -20.9591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.0487  -19.7343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.0458  -20.5495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.5553  -21.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8203  -20.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5648  -19.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7649  -19.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2223  -19.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4851  -20.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2844  -20.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4213  -19.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1613  -18.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1079  -18.7360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9456  -21.1874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.7381  -21.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  4  2  0
  5  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 17 24  1  0
 20 25  1  0
 15 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4446107

   ---

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: 371.31

Molecular Weight (Monoisotopic): 371.1057

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 39.42

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.60

References

1. Vázquez-Villa H, Trabanco AA..  (2019)  Progress toward allosteric ligands of metabotropic glutamate 7 (mGlu7) receptor: 2008-present.,  10  (2): [PMID:30881607] [10.1039/C8MD00524A]

Source

Source(1):

• Scientific Literature