(S)-N-(1-acryloylpiperidin-3-yl)-4-(2,6-dichlorobenzamido)-1H-pyrazole-3-carboxamide 2,2,2-trifluoroacetate

ID: ALA4555583

PubChem CID: 155556700

Max Phase: Preclinical

Molecular Formula: C21H20Cl2F3N5O5

Molecular Weight: 436.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C19H19Cl2N5O3.C2HF3O2/c1-2-15(27)26-8-4-5-11(10-26)23-19(29)17-14(9-22-25-17)24-18(28)16-12(20)6-3-7-13(16)21;3-2(4,5)1(6)7/h2-3,6-7,9,11H,1,4-5,8,10H2,(H,22,25)(H,23,29)(H,24,28);(H,6,7)/t11-;/m0./s1

Standard InChI Key:  PXEJTESISIAKFN-MERQFXBCSA-N

Molfile:  

     RDKit          2D

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   20.4049  -12.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5602  -11.8788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0110  -13.2893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   17.2353  -12.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3260   -9.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 31  1  1
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 34 36  2  0
M  END

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: 436.30

Molecular Weight (Monoisotopic): 435.0865

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 107.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.75

CX Basic pKa: 0.19

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.52

References

1. Ferguson FM, Doctor ZM, Ficarro SB, Marto JA, Kim ND, Sim T, Gray NS..  (2019)  Synthesis and structure activity relationships of a series of 4-amino-1H-pyrazoles as covalent inhibitors of CDK14.,  29  (15): [PMID:31175010] [10.1016/j.bmcl.2019.05.024]

Source

Source(1):

• Scientific Literature