4-[5-(4-Cyano-3-fluorophenyl)-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylic acid tert-butyl ester

ID: ALA3718008

Chembl Id: CHEMBL3718008

PubChem CID: 71736415

Max Phase: Preclinical

Molecular Formula: C24H24FN3O3

Molecular Weight: 421.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C#N)c(F)c4)ncc3o2)CC1

Standard InChI:  InChI=1S/C24H24FN3O3/c1-24(2,3)31-23(29)28-8-6-15(7-9-28)21-12-18-11-20(27-14-22(18)30-21)16-4-5-17(13-26)19(25)10-16/h4-5,10-12,14-15H,6-9H2,1-3H3

Standard InChI Key:  LKBDMUGXNCTALI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718008

   4-[5-(4-Cyano-3-fluoro-phenyl)-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid tert-butyl ester

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: 421.47

Molecular Weight (Monoisotopic): 421.1802

AlogP: 5.62

#Rotatable Bonds: 2

Polar Surface Area: 79.36

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.48

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.31

References

1.  (2015)  Furo [2,3-c]pyridines actives on gpr 119, 

Source

Source(1):

• Patent Bioactivity Data