S823-3054 Screening compound: N~1~-[(3S,4R)-1-[(3-fluoro-4-pyridyl)methyl]-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]-1-cyclobutanecarboxamide

S823-3054 Screening compound: N~1~-[(3S,4R)-1-[(3-fluoro-4-pyridyl)methyl]-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]-1-cyclobutanecarboxamide
S823-3054 Screening compound: N~1~-[(3S,4R)-1-[(3-fluoro-4-pyridyl)methyl]-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]-1-cyclobutanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-3054
N~1~-[(3S,4R)-1-[(3-fluoro-4-pyridyl)methyl]-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]-1-cyclobutanecarboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S823-3054

Molecular Formula

C16H22FN3O2 (C16 H22 FN3 O2)

Compound Name

N~1~-[(3S,4R)-1-[(3-fluoro-4-pyridyl)methyl]-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]-1-cyclobutanecarboxamide

IUPAC name

N-[(3S4R)-1-[(3-fluoropyridin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide

SMILES

OC[C@@H](CN(Cc(ccnc1)c1F)C1)[C@H]1NC(C1CCC1)=O

InChI

InChI=1S/C16H22FN3O2/c17-14-6-18-5-4-12(14)7-20-8-13(10-21)15(9-20)19-16(22)11-2-1-3-11/h4-6,11,13,15,21H,1-3,7-10H2,(H,19,22)/t13-,15+/m0/s1

InChI Key

ZSNVREPGOAONEP-DZGCQCFKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

-0.187

Distribution Coefficient, logD

-1.053

Water Solubility, LogSw

-0.97

Polar Surface Area

55.697

Acid Dissociation Constant (pKa)

15.23

Base Dissociation Constant (pKb)

8.20

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

S823-3054 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S823-3054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-3054?
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What is the minimum amount of S823-3054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-3054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-3054
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S823-3054 available by request