2-(5-(3-fluoro-4-(furan-2-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-5-(methylsulfonyl)pyridine

ID: ALA378875

Chembl Id: CHEMBL378875

PubChem CID: 10114889

Max Phase: Preclinical

Molecular Formula: C20H13F4N3O3S

Molecular Weight: 451.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1

Standard InChI:  InChI=1S/C20H13F4N3O3S/c1-31(28,29)13-5-7-19(25-11-13)27-16(10-18(26-27)20(22,23)24)12-4-6-14(15(21)9-12)17-3-2-8-30-17/h2-11H,1H3

Standard InChI Key:  PVQGBHNBOMNFIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA378875

   2-(5-(3-fluoro-4-(furan-2-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-5-(methylsulfonyl)pyridine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.40

Molecular Weight (Monoisotopic): 451.0614

AlogP: 4.76

#Rotatable Bonds: 4

Polar Surface Area: 77.99

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.94

References

1. Cheng H, Lundy DeMello KM, Li J, Sakya SM, Ando K, Kawamura K, Kato T, Rafka RJ, Jaynes BH, Ziegler CB, Stevens R, Lund LA, Mann DW, Kilroy C, Haven ML, Nimz EL, Dutra JK, Li C, Minich ML, Kolosko NL, Petras C, Silvia AM, Seibel SB..  (2006)  Synthesis and SAR of heteroaryl-phenyl-substituted pyrazole derivatives as highly selective and potent canine COX-2 inhibitors.,  16  (8): [PMID:16464588] [10.1016/j.bmcl.2006.01.059]

Source

Source(1):

• Scientific Literature