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CAS 2054536-04-6 5-(2-fluorophenyl)-N-methyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carboxamide molecular structure lightbox
CAS RN: 2054536-04-6

5-(2-fluorophenyl)-N-methyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carboxamide

  • Product code: SSC-096615
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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 2054536-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2054536-04-6 / 5-(2-fluorophenyl)-N-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carboxamide

Standard CAS: 2054536-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2054536-04-6
Multi CAS
No
Molecular Formula
C17H14FN3O3S
Molecular Weight
359.400000
Exact Mass
359.073991
SMILES
CNC(=O)C1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3
InChI
InChI=1S/C17H14FN3O3S/c1-19-17(22)12-9-16(14-6-2-3-7-15(14)18)21(11-12)25(23,24)13-5-4-8-20-10-13/h2-11H,1H3,(H,19,22)
InChIKey
PGVXAHXCXKZZLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.04
TPSA
81.06

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

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

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