2-(2,4-difluorophenoxy)-5-nitropyridine

ID: ALA4755850

PubChem CID: 2800125

Max Phase: Preclinical

Molecular Formula: C11H6F2N2O3

Molecular Weight: 252.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)cc2F)nc1

Standard InChI:  InChI=1S/C11H6F2N2O3/c12-7-1-3-10(9(13)5-7)18-11-4-2-8(6-14-11)15(16)17/h1-6H

Standard InChI Key:  VNVUVVNYXQZPNA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   12.7435   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7423   -3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4504   -3.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600   -3.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4486   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8684   -3.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754   -3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805   -3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9870   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9862   -2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2729   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5692   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6927   -2.1046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805   -4.5595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391   -2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3315   -2.5207    0.0000 O   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
 11 14  1  0
  9 15  1  0
 16 17  1  0
 16 18  2  0
  1 16  1  0
M  CHG  2  16   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4755850

   2-(2,4-Difluorophenoxy)-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: 252.18

Molecular Weight (Monoisotopic): 252.0346

AlogP: 3.06

#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: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -2.41

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