5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methyl-N-[3-(pentafluoro-$l'6-sulfanyl)phenyl]pyrazole-3-carboxamide

ID: ALA3633035

Chembl Id: CHEMBL3633035

PubChem CID: 122194927

Max Phase: Preclinical

Molecular Formula: C23H15Cl3F5N3OS

Molecular Weight: 582.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)Nc2cccc(S(F)(F)(F)(F)F)c2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H15Cl3F5N3OS/c1-13-21(23(35)32-18-3-2-4-20(12-18)36(27,28,29,30)31)33-34(19-10-16(25)9-17(26)11-19)22(13)14-5-7-15(24)8-6-14/h2-12H,1H3,(H,32,35)

Standard InChI Key:  LOQJFZNVHSPHAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633035

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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: 582.81

Molecular Weight (Monoisotopic): 580.9922

AlogP: 9.72

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.26

CX Basic pKa: ┄

CX LogP: 8.81

CX LogD: 8.81

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.29

References

1. Gillis EP, Eastman KJ, Hill MD, Donnelly DJ, Meanwell NA..  (2015)  Applications of Fluorine in Medicinal Chemistry.,  58  (21): [PMID:26200936] [10.1021/acs.jmedchem.5b00258]

Source

Source(1):

• Scientific Literature