SID49825538

ID: ALA1601810

PubChem CID: 3273387

Max Phase: Preclinical

Molecular Formula: C21H19ClF3N5O

Molecular Weight: 449.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCN2CCCC2C1

Standard InChI:  InChI=1S/C21H19ClF3N5O/c22-17-18(20(31)29-10-9-28-8-4-7-14(28)12-29)27-30-16(21(23,24)25)11-15(26-19(17)30)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2

Standard InChI Key:  PKWHNERZGTZPHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4418    1.2469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -0.5072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.3322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.3178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    2.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    2.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    3.5394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    3.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 16  1  0
  3 16  1  0
  4 16  1  0
  5 17  2  0
  6  7  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 11  1  0
  8 15  2  0
  9 17  1  0
  9 20  1  0
  9 22  1  0
 10 21  1  0
 10 23  1  0
 10 27  1  0
 11 14  2  0
 12 16  1  0
 12 18  2  0
 13 14  1  0
 13 17  1  0
 15 18  1  0
 15 19  1  0
 19 24  2  0
 19 25  1  0
 20 21  1  0
 21 26  1  0
 22 23  1  0
 24 29  1  0
 25 30  2  0
 26 28  1  0
 27 28  1  0
 29 31  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601810

   3-chloro-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.86

Molecular Weight (Monoisotopic): 449.1230

AlogP: 3.99

#Rotatable Bonds: 2

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.25

CX LogP: 4.08

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays