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

ID: ALA4872983

PubChem CID: 156409575

Max Phase: Preclinical

Molecular Formula: C16H10F8N4O

Molecular Weight: 426.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(C(F)(F)F)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2c1

Standard InChI:  InChI=1S/C16H10F8N4O/c1-8-2-3-10-26-12(15(19,20)21)11(13(29)28(10)5-8)9-4-25-27(6-9)7-14(17,18)16(22,23)24/h2-6H,7H2,1H3

Standard InChI Key:  PZAMUSYHUVFPMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0741  -20.3225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696  -21.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4866  -21.0277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353  -19.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341  -20.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422  -21.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404  -19.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490  -19.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479  -20.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540  -21.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659  -20.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671  -19.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564  -19.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564  -18.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702  -21.8533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737  -19.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194  -19.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9677  -19.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608  -18.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611  -18.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -17.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079  -17.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420  -16.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549  -16.7579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462  -16.6245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240  -16.0467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148  -18.3744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926  -17.7966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275  -19.3981    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  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 12 16  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  0
 22 28  1  0
  4 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872983

   ---

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: 426.27

Molecular Weight (Monoisotopic): 426.0727

AlogP: 4.08

#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: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.41

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