2-(furan-2-yl)-5-(pyridin-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

ID: ALA4744683

Chembl Id: CHEMBL4744683

PubChem CID: 2822905

Max Phase: Preclinical

Molecular Formula: C16H9F3N4O

Molecular Weight: 330.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(-c2ccncc2)nc2cc(-c3ccco3)nn12

Standard InChI:  InChI=1S/C16H9F3N4O/c17-16(18,19)14-8-11(10-3-5-20-6-4-10)21-15-9-12(22-23(14)15)13-2-1-7-24-13/h1-9H

Standard InChI Key:  JGLPYPSGGVAOTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744683

   2-(Furan-2-yl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

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: 330.27

Molecular Weight (Monoisotopic): 330.0728

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 56.22

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.85

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -2.20

References

1. Hauck S,Hiesinger K,Khageh Hosseini S,Achenbach J,Biondi RM,Proschak E,Zörnig M,Odadzic D.  (2016)  Pyrazolo[1,5a]pyrimidines as a new class of FUSE binding protein 1 (FUBP1) inhibitors.,  24  (22.0): [PMID:27729195] [10.1016/j.bmc.2016.09.015]

Source

Source(1):

• Scientific Literature