(3-(3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)methanamine

ID: ALA4873539

PubChem CID: 63941712

Max Phase: Preclinical

Molecular Formula: C11H10F3N3

Molecular Weight: 241.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1cccc(-n2ccc(C(F)(F)F)n2)c1

Standard InChI:  InChI=1S/C11H10F3N3/c12-11(13,14)10-4-5-17(16-10)9-3-1-2-8(6-9)7-15/h1-6H,7,15H2

Standard InChI Key:  KOBBHNJIQFDDHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.2972   -5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2961   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110   -5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4221   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -5.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999   -3.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6537   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3989   -2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3316   -3.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0993   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4294   -1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -2.0132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145   -1.3413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873539

   [3-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.22

Molecular Weight (Monoisotopic): 241.0827

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 43.84

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.27

CX LogP: 2.45

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -2.07

References

1. Kotian PL, Wu M, Vadlakonda S, Chintareddy V, Lu P, Juarez L, Kellogg-Yelder D, Chen X, Muppa S, Chambers-Wilson R, Davis Parker C, Williams J, Polach KJ, Zhang W, Raman K, Babu YS..  (2021)  Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE).,  64  (17.0): [PMID:34436898] [10.1021/acs.jmedchem.1c00511]

Source

Source(1):

• Scientific Literature