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

ID: ALA4868627

PubChem CID: 156409353

Max Phase: Preclinical

Molecular Formula: C15H9ClF6N4O

Molecular Weight: 410.70

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H9ClF6N4O/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:  ZDMPWZHAMMRBMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.7281  -13.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281  -14.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334  -14.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334  -12.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387  -13.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397  -14.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440  -14.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518  -14.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508  -13.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419  -12.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192  -12.9863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8398  -12.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595  -14.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594  -15.4341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578  -12.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044  -13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511  -12.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422  -11.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430  -12.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638  -12.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440  -12.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567  -12.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368  -11.5521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6495  -13.0297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593  -12.6211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613  -13.9046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741  -14.6145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
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  1 11  1  0
 10 12  2  0
  8 13  1  0
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 15 16  2  0
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 18 19  2  0
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  9 15  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868627

   ---

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: 410.70

Molecular Weight (Monoisotopic): 410.0369

AlogP: 4.18

#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: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.84

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