2,7-dimethyl-N-(4-(4-(trifluoromethyl)phenoxy)benzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

ID: ALA2289576

Chembl Id: CHEMBL2289576

PubChem CID: 15008424

Max Phase: Preclinical

Molecular Formula: C24H24F3N3O2

Molecular Weight: 443.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C24H24F3N3O2/c1-15-4-3-5-20-21(15)29-30(2)22(20)23(31)28-14-16-6-10-18(11-7-16)32-19-12-8-17(9-13-19)24(25,26)27/h6-13,15H,3-5,14H2,1-2H3,(H,28,31)

Standard InChI Key:  IAAOWTQTVUDERZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289576

   2,7-dimethyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-4,5,6,7-tetrahydroindazole-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: 443.47

Molecular Weight (Monoisotopic): 443.1821

AlogP: 5.60

#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: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -0.99

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