CAS 1333146-24-9 N-methyl-3-(1-(4-(piperazin-1-yl)phenyl)-5-(4′-(trifluoromethyl)-[1,1′-biphenyl]-4-yl)-1H-pyrazol-3-yl)propanamide molecular structure

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CAS RN: 1333146-24-9

N-methyl-3-(1-(4-(piperazin-1-yl)phenyl)-5-(4′-(trifluoromethyl)-[1,1′-biphenyl]-4-yl)-1H-pyrazol-3-yl)propanamide

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Batchno.20250302	1mg / 5mg / 10mg / 50mg	Out of stock	5-7 business days	Inquiry

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Product code: starshine_CAS1333146-24-9
Purity/Analytical Methods: >99.0%

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1333146-24-9 / N-methyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

Standard CAS: 1333146-24-9 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1333146-24-9

Multi CAS

Molecular Formula

C30H30F3N5O

Molecular Weight

533.600000

Exact Mass

533.240245

SMILES

CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)N5CCNCC5

InChI

InChI=1S/C30H30F3N5O/c1-34-29(39)15-10-25-20-28(38(36-25)27-13-11-26(12-14-27)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-9,11-14,20,35H,10,15-19H2,1H3,(H,34,39)

InChIKey

GHBUPSVATJKTRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.27

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

146.91

TPSA

62.19

LogP / Solubility

WLOGP

5.31

MLOGP

4.72

XLogP3

5.1

Consensus LogP

5.04

Log S (ESOL)

-6.47

Class (ESOL)

Insoluble

Log S (Ali)

-7.77

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.38

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.2

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.56

PAINS alerts

Leadlikeness

Synthetic Accessibility

N-methyl-3-(1-(4-(piperazin-1-yl)phenyl)-5-(4′-(trifluoromethyl)-[1,1′-biphenyl]-4-yl)-1H-pyrazol-3-yl)propanamide

Product Availability

1333146-24-9 / N-methyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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