4-[5-[4-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-pyridyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

ID: ALA5208307

PubChem CID: 168295238

Max Phase: Preclinical

Molecular Formula: C31H30F5N9O2

Molecular Weight: 655.63

Names and Identifiers

Canonical SMILES:  C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-8-6-24(32)14-27(26)33)41-10-12-42(13-11-41)25-7-9-28(38-15-25)44-20-40-45(29(44)46)16-22-2-4-23(5-3-22)31(34,35)36/h2-9,14-15,18-21,47H,10-13,16-17H2,1H3/t21-,30-/m1/s1

Standard InChI Key:  YWEWYQJDRFDNLG-IIMAJNMQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208307

   ---

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: 655.63

Molecular Weight (Monoisotopic): 655.2443

AlogP: 3.46

#Rotatable Bonds: 9

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.69

CX Basic pKa: 7.13

CX LogP: 4.69

CX LogD: 4.51

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: -1.59

References

1. Ghobadi E, Saednia S, Emami S..  (2022)  Synthetic approaches and structural diversity of triazolylbutanols derived from voriconazole in the antifungal drug development.,  231  [PMID:35134679] [10.1016/j.ejmech.2022.114161]

Source

Source(1):

• Scientific Literature