S831-0349 Screening compound: [(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]methyl (3-pyridyl) ether

S831-0349 Screening compound: [(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]methyl (3-pyridyl) ether
S831-0349 Screening compound: [(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]methyl (3-pyridyl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-0349
[(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]methyl (3-pyridyl) ether

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

S831-0349

Molecular Formula

C20H23N5O (C20 H23 N5 O)

Compound Name

[(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]methyl (3-pyridyl) ether

IUPAC name

2-[(3S4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(pyridin-3-yloxy)methyl]pyrrolidin-3-yl]pyridine

SMILES

Cn1ncc(CN(C[C@@H]2COc3cnccc3)C[C@@H]2c2ncccc2)c1

InChI

InChI=1S/C20H23N5O/c1-24-11-16(9-23-24)12-25-13-17(15-26-18-5-4-7-21-10-18)19(14-25)20-6-2-3-8-22-20/h2-11,17,19H,12-15H2,1H3/t17-,19+/m1/s1

InChI Key

ZNSBETKBCHSHGN-MJGOQNOKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.107

Distribution Coefficient, logD

-4.128

Water Solubility, LogSw

-1.66

Polar Surface Area

44.535

Acid Dissociation Constant (pKa)

23.04

Base Dissociation Constant (pKb)

12.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S831-0349 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S831-0349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-0349?
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What is the minimum amount of S831-0349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-0349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-0349
  • 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 S831-0349 available by request