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CAS 1094873-14-9 JNJ 31020028 molecular structure lightbox
CAS RN: 1094873-14-9

JNJ 31020028

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 100mg In stock Shanghai Inquiry
Batchno.20251010 10mg In stock Shanghai Inquiry
Batchno.20250125 50mg In stock Shanghai Inquiry
Batchno.20250625 5mg In stock Shanghai Inquiry
  • Product code: SSC-010879
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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
  • 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 1094873-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1094873-14-9 / N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

JNJ-31020028 | JNJ31020028 | 73F8XED6YP

Standard CAS: 1094873-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1094873-14-9
Multi CAS
Yes
Molecular Formula
C34H36FN5O2
Molecular Weight
565.700000
Exact Mass
565.285304
SMILES
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CN=CC=C5)F
InChI
InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)
InChIKey
OVUNRYUVDVWTTE-UHFFFAOYSA-N
Synonyms
JNJ-31020028 JNJ31020028 73F8XED6YP N-(4-(4-((N,N-Diethylcarbamoyl)(phenyl)methyl)piperazin-1-yl)-3-fluorophenyl)-2-(pyridin-3-yl)benzamide 1-Piperazineacetamide, N,N-diethyl-4-(2-fluoro-4-((2-(3-pyridinyl)benzoyl)amino)phenyl)-alpha-phenyl-

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
164.92
TPSA
68.78

LogP / Solubility

WLOGP
5.87
MLOGP
5.21
XLogP3
5.3
Consensus LogP
5.46
Log S (ESOL)
-6.88
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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