2-(4-fluorophenoxy)-5-nitropyridine

ID: ALA4777949

Cas Number: 31011-26-4

PubChem CID: 280199

Max Phase: Preclinical

Molecular Formula: C11H7FN2O3

Molecular Weight: 234.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)nc1

Standard InChI:  InChI=1S/C11H7FN2O3/c12-8-1-4-10(5-2-8)17-11-6-3-9(7-13-11)14(15)16/h1-7H

Standard InChI Key:  WGCAKTXIGRVECX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   20.3582   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3571   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0651   -3.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7748   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7719   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0633   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4831   -3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1902   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8952   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6018   -3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6009   -2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8876   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1840   -2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6538   -2.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6536   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9462   -2.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3075   -2.0509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 14 16  2  0
  1 14  1  0
 11 17  1  0
M  CHG  2  14   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4777949

   2-(4-Fluorophenoxy)-5-nitropyridine

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: 234.19

Molecular Weight (Monoisotopic): 234.0441

AlogP: 2.92

#Rotatable Bonds: 3

Polar Surface Area: 65.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -2.25

References

1. Makley LN,Johnson OT,Ghanakota P,Rauch JN,Osborn D,Wu TS,Cierpicki T,Carlson HA,Gestwicki JE.  (2021)  Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.,  34  [PMID:33549906] [10.1016/j.bmc.2020.115990]

Source

Source(1):

• Scientific Literature