2,6-dimethyl-N-(2-(4-(4-(trifluoromethyl)phenoxy)phenyl)propan-2-yl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

ID: ALA2289354

Chembl Id: CHEMBL2289354

PubChem CID: 76313073

Max Phase: Preclinical

Molecular Formula: C25H26F3N3O2

Molecular Weight: 457.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCc2c1nn(C)c2C(=O)NC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C25H26F3N3O2/c1-15-5-14-20-21(15)30-31(4)22(20)23(32)29-24(2,3)16-6-10-18(11-7-16)33-19-12-8-17(9-13-19)25(26,27)28/h6-13,15H,5,14H2,1-4H3,(H,29,32)

Standard InChI Key:  CFEKDCAQBZQMHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289354

   2,6-dimethyl-N-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide

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: 457.50

Molecular Weight (Monoisotopic): 457.1977

AlogP: 5.95

#Rotatable Bonds: 5

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.83

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.79

References

1. OKADA I, OKUI S, WADA M, TAKAHASHI Y.  (1996)  Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives,  21  (3): [10.1584/jpestics.21.305]

Source

Source(1):

• Scientific Literature