4-(2,6-difluoro-3-(6-methoxypyridin-3-yl)benzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

ID: ALA4794559

PubChem CID: 162673767

Max Phase: Preclinical

Molecular Formula: C23H16F3N5O3

Molecular Weight: 467.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1

Standard InChI:  InChI=1S/C23H16F3N5O3/c1-34-18-9-2-12(10-27-18)15-7-8-16(25)19(20(15)26)22(32)30-17-11-28-31-21(17)23(33)29-14-5-3-13(24)4-6-14/h2-11H,1H3,(H,28,31)(H,29,33)(H,30,32)

Standard InChI Key:  OSAZCVNAQYUWII-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.7499  -13.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4580  -14.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1676  -13.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8773  -15.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5830  -13.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2914  -14.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3762  -14.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1758  -15.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.9793  -12.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.0951  -10.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3155  -10.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1517  -11.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0438  -14.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3361  -13.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6286  -14.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6275  -15.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3398  -15.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0445  -15.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2614   -9.3082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4578  -15.0052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9200  -15.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2121  -15.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5 18  1  0
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 24 19  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  2 25  1  0
 22 31  1  0
  3 32  1  0
 28 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4794559

   ---

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: 467.41

Molecular Weight (Monoisotopic): 467.1205

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 109.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: 2.31

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.77

References

1. Lin T,Li J,Liu L,Li Y,Jiang H,Chen K,Xu P,Luo C,Zhou B.  (2021)  Design, synthesis, and biological evaluation of 4-benzoylamino-1H-pyrazole-3-carboxamide derivatives as potent CDK2 inhibitors.,  215  [PMID:33611192] [10.1016/j.ejmech.2021.113281]

Source

Source(1):

• Scientific Literature