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

ID: ALA4856454

PubChem CID: 156409288

Max Phase: Preclinical

Molecular Formula: C15H9F7N4O

Molecular Weight: 394.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(-c2cnn(CCC(F)(F)F)c2)c(C(F)(F)F)nc2ccc(F)cn12

Standard InChI:  InChI=1S/C15H9F7N4O/c16-9-1-2-10-24-12(15(20,21)22)11(13(27)26(10)7-9)8-5-23-25(6-8)4-3-14(17,18)19/h1-2,5-7H,3-4H2

Standard InChI Key:  DFYHFHCTGWRHSR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   17.7141  -12.4972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3096  -13.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1266  -13.2025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7741  -12.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822  -13.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4804  -11.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1890  -11.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1878  -12.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8940  -13.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6059  -12.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6071  -11.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8964  -11.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8964  -10.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102  -14.0281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3137  -11.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0594  -11.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6077  -11.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2008  -10.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4011  -10.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675  -11.5729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4202  -11.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9022  -10.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7147  -10.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1966  -10.1549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7104  -11.6305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4203  -11.2219    0.0000 F   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
M  END

Alternative Forms

1. Parent:

   

   ALA4856454

   ---

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: 394.25

Molecular Weight (Monoisotopic): 394.0665

AlogP: 3.67

#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: 1.58

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.75

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