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CAS 832720-84-0 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]amino]-, ethyl ester molecular structure lightbox
CAS RN: 832720-84-0

4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]amino]-, ethyl ester

  • Product code: SSC-191151
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 832720-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

832720-84-0 / ethyl 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate

Standard CAS: 832720-84-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
832720-84-0
Multi CAS
Yes
Molecular Formula
C34F5H34N3O5
Molecular Weight
659.600000
Exact Mass
659.241862
InChI
InChI=1S/C34H34F5N3O5/c1-4-47-29(43)17-10-18-40-27(22-11-6-5-7-12-22)20-42-32(44)30(23-13-8-16-28(46-3)31(23)36)21(2)41(33(42)45)19-24-25(34(37,38)39)14-9-15-26(24)35/h5-9,11-16,27,40H,4,10,17-20H2,1-3H3/t27-/m0/s1
InChIKey
KSJCDYANYVOJPK-MHZLTWQESA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.32
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
1
Molar refractivity
165.2
TPSA
91.56

LogP / Solubility

WLOGP
6.01
MLOGP
5.35
XLogP3
5.6
Consensus LogP
5.65
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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