SID56319284

ID: ALA1604989

PubChem CID: 24980704

Max Phase: Preclinical

Molecular Formula: C17H22F2N2O2

Molecular Weight: 324.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CC1CCCC1

Standard InChI:  InChI=1S/C17H22F2N2O2/c1-2-21(16(23)10-12-6-3-4-7-12)11-15(22)20-17-13(18)8-5-9-14(17)19/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,20,22)

Standard InChI Key:  BHPRRXBEGHXNKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.0915   -3.4278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -0.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -1.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -3.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -2.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -3.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  9  1  0
  3 10  2  0
  4 12  2  0
  5  7  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 18  1  0
  7  8  2  0
  7  9  1  0
  8 13  1  0
  9 14  2  0
 10 11  1  0
 12 16  1  0
 13 15  2  0
 14 15  1  0
 16 17  1  0
 17 19  1  0
 17 20  1  0
 18 23  1  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604989

   2-cyclopentyl-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylacetamide

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: 324.37

Molecular Weight (Monoisotopic): 324.1649

AlogP: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.38

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays