S904-5302 Screening compound: [3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](2,4-difluorophenyl)methanone

S904-5302 Screening compound: [3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](2,4-difluorophenyl)methanone
S904-5302 Screening compound: [3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](2,4-difluorophenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-5302
[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](2,4-difluorophenyl)methanone

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

S904-5302

Molecular Formula

C23H23F2N5O2 (C23 H23 F2 N5 O2)

Compound Name

[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](2,4-difluorophenyl)methanone

IUPAC name

(3S5S)-1-benzyl-5-[7-(24-difluorobenzoyl)-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl]pyrrolidin-3-ol

SMILES

O[C@@H](C1)CN(Cc2ccccc2)[C@@H]1c1nnc(C2)n1CCN2C(c(ccc(F)c1)c1F)=O

InChI

InChI=1S/C23H23F2N5O2/c24-16-6-7-18(19(25)10-16)23(32)28-8-9-30-21(14-28)26-27-22(30)20-11-17(31)13-29(20)12-15-4-2-1-3-5-15/h1-7,10,17,20,31H,8-9,11-14H2/t17-,20+/m1/s1

InChI Key

ATCRFAFOBMXAGX-XLIONFOSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.740

Distribution Coefficient, logD

1.735

Water Solubility, LogSw

-2.69

Polar Surface Area

60.935

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.78

S904-5302 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 S904-5302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-5302?
Check Price and Availability of S904-5302, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S904-5302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-5302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-5302
  • 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 S904-5302 available by request