N-(2-fluoroethyl)-1-(4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl)-N-((3R)-tetrahydrofuran-3-yl)piperidine-4-carboxamide

ID: ALA4546648

PubChem CID: 118450557

Max Phase: Preclinical

Molecular Formula: C21H28FN5O2

Molecular Weight: 401.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnn(-c2ccncc2N2CCC(C(=O)N(CCF)[C@@H]3CCOC3)CC2)c1

Standard InChI:  InChI=1S/C21H28FN5O2/c1-16-12-24-27(14-16)19-2-7-23-13-20(19)25-8-3-17(4-9-25)21(28)26(10-6-22)18-5-11-29-15-18/h2,7,12-14,17-18H,3-6,8-11,15H2,1H3/t18-/m1/s1

Standard InChI Key:  MFHINDAPTQRDCV-GOSISDBHSA-N

Molfile:  

 
     RDKit          2D

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    6.2192   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -5.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5047   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2192   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489   -7.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558   -7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683   -8.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -8.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4888   -8.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  2  0
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 23 24  1  0
 24 25  2  0
 21 25  1  0
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 17 21  1  0
  1 16  1  0
 27 28  1  0
 28 29  1  0
  9 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546648

   N-(2-fluoroethyl)-1-(4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl)-N-((3R)-tetrahydrofuran-3-yl)piperidine-4-carboxamide

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: 401.49

Molecular Weight (Monoisotopic): 401.2227

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 63.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.45

CX LogP: 1.28

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -1.62

References

1.  (2017)  Heterocyclic compounds having cholesterol 24-hydroxylase activity, 

Source

Source(1):

• Patent Bioactivity Data