N-(4,4-difluorocyclohexyl)-4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazol-4-yl]pyrimidin-2-amine

ID: ALA5281537

Chembl Id: CHEMBL5281537

Max Phase: Preclinical

Molecular Formula: C17H18F5N5

Molecular Weight: 387.36

Names and Identifiers

Canonical SMILES:  FC1(F)CCC(Nc2nccc(-c3cn[nH]c3C3(C(F)(F)F)CC3)n2)CC1

Standard InChI:  InChI=1S/C17H18F5N5/c18-16(19)4-1-10(2-5-16)25-14-23-8-3-12(26-14)11-9-24-27-13(11)15(6-7-15)17(20,21)22/h3,8-10H,1-2,4-7H2,(H,24,27)(H,23,25,26)

Standard InChI Key:  HVFSLBAIXMNNCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281537

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.36

Molecular Weight (Monoisotopic): 387.1482

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: 3.15

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.88

References

1. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature