7-chloro-8-methyl-3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

ID: ALA4879015

PubChem CID: 156409362

Max Phase: Preclinical

Molecular Formula: C16H9ClF8N4O

Molecular Weight: 460.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2nc(C(F)(F)F)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2cc1Cl

Standard InChI:  InChI=1S/C16H9ClF8N4O/c1-7-2-10-27-12(15(20,21)22)11(13(30)29(10)5-9(7)17)8-3-26-28(4-8)6-14(18,19)16(23,24)25/h2-5H,6H2,1H3

Standard InChI Key:  CZIUPLPUVPKKLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   17.8379  -19.4558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4334  -20.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2504  -20.1610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8991  -18.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979  -19.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6060  -20.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6042  -18.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3128  -18.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117  -19.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0179  -20.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7297  -19.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7309  -18.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0202  -18.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0202  -17.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4340  -20.9866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375  -18.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1833  -18.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7315  -18.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3246  -17.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5249  -17.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1913  -18.5314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5440  -18.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0260  -17.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8385  -17.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3204  -17.1134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8343  -18.5890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5441  -18.1804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4434  -17.1032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2358  -16.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1899  -20.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  4  2  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 11  2  1  0
  2 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  4 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 23 29  1  0
  5 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879015

   ---

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: 460.71

Molecular Weight (Monoisotopic): 460.0337

AlogP: 4.74

#Rotatable Bonds: 3

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.41

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.26

References

1. Sabnis RW..  (2021)  Novel Heterocyclic Compounds as Delta-5-Desaturase Inhibitors for Treating Metabolic and Cardiovascular Diseases.,  12  (8.0): [PMID:34413950] [10.1021/acsmedchemlett.1c00394]

Source

Source(1):

• Scientific Literature