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CAS 1369489-71-3 E-7046 molecular structure lightbox
CAS RN: 1369489-71-3

E-7046

  • Product code: SSC-046367
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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: 0.1g, 0.25g, 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 1369489-71-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1369489-71-3 / 4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

Standard CAS: 1369489-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369489-71-3
Multi CAS
No
Molecular Formula
C22H18F5N3O4
Molecular Weight
483.400000
Exact Mass
483.121747
SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1
InChIKey
MKLKAQMPKHNQPR-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
108.97
TPSA
93.45

LogP / Solubility

WLOGP
5.36
MLOGP
4.75
XLogP3
4.3
Consensus LogP
4.8
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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