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CAS 1431697-85-6 AT-7519 trifluoroacetate molecular structure lightbox
CAS RN: 1431697-85-6

AT-7519 trifluoroacetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1431697-85-6
  • Purity/Analytical Methods: >99.0%
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1431697-85-6 / 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

Standard CAS: 1431697-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1431697-85-6
Multi CAS
No
Molecular Formula
C18H18Cl2F3N5O4
Molecular Weight
496.300000
Exact Mass
495.068794
SMILES
C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C16H17Cl2N5O2.C2HF3O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;3-2(4,5)1(6)7/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);(H,6,7)
InChIKey
XTOQTRBZWZONHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
5
Molar refractivity
110.05
TPSA
136.21

LogP / Solubility

WLOGP
3.08
MLOGP
2.75
XLogP3
3.08
Consensus LogP
2.97
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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