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

ID: ALA4855704

PubChem CID: 156409430

Max Phase: Preclinical

Molecular Formula: C15H7F9N4O

Molecular Weight: 430.23

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H7F9N4O/c16-8-1-2-9-26-11(14(19,20)21)10(12(29)28(9)5-8)7-3-25-27(4-7)6-13(17,18)15(22,23)24/h1-5H,6H2

Standard InChI Key:  GKLIIBNZHOFAMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.2477   -5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0647   -5.9633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7134   -4.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122   -5.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4203   -5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4185   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1271   -4.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1259   -5.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8321   -5.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5440   -5.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5452   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344   -4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8345   -3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2483   -6.7889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2518   -4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5458   -4.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1389   -3.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3392   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0056   -4.3337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3583   -4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8403   -3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6528   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1347   -2.9157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6485   -4.3914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3584   -3.9828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2576   -2.9056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0501   -2.6951    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
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  7  4  2  0
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  9 10  2  0
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 11  2  1  0
  2 15  1  0
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 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
M  END

Alternative Forms

1. Parent:

   

   ALA4855704

   ---

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: 430.23

Molecular Weight (Monoisotopic): 430.0476

AlogP: 3.91

#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: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.40

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