N-methyl-N-[4-oxo-3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-8-yl]carbamoyl fluoride

ID: ALA4874614

PubChem CID: 156409474

Max Phase: Preclinical

Molecular Formula: C17H10F9N5O2

Molecular Weight: 487.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)F)c1ccn2c(=O)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(C(F)(F)F)nc2c1

Standard InChI:  InChI=1S/C17H10F9N5O2/c1-29(14(18)33)9-2-3-31-10(4-9)28-12(16(21,22)23)11(13(31)32)8-5-27-30(6-8)7-15(19,20)17(24,25)26/h2-6H,7H2,1H3

Standard InChI Key:  UFCNUSBTDRVBSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.1277   -7.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447   -7.3831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -6.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -7.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -5.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -6.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -6.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -7.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -6.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -5.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -4.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -8.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -7.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -6.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -8.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -8.6147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -8.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -5.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -6.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -5.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189   -4.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660   -3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5001   -3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130   -3.1133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -2.9799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821   -2.4020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -4.7298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9507   -4.1520    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
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  9 10  2  0
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 13 14  2  0
 11  2  1  0
  2 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
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 22 23  2  0
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 12 21  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 27 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874614

   ---

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: 487.28

Molecular Weight (Monoisotopic): 487.0691

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 72.50

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.41

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.23

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