Y044-4451 Screening compound: [1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl](1,4-thiazinan-4-yl)methanone

Y044-4451 Screening compound: [1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl](1,4-thiazinan-4-yl)methanone
Y044-4451 Screening compound: [1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl](1,4-thiazinan-4-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-4451
[1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl](1,4-thiazinan-4-yl)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

Y044-4451

Molecular Formula

C18H16F2N4OS (C18 H16 F2 N4 OS)

Compound Name

[1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl](1,4-thiazinan-4-yl)methanone

IUPAC name

4-[1-(24-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonyl]thiomorpholine

SMILES

O=C(c1c(-n2cccc2)n(-c(ccc(F)c2)c2F)nc1)N1CCSCC1

InChI

InChI=1S/C18H16F2N4OS/c19-13-3-4-16(15(20)11-13)24-17(22-5-1-2-6-22)14(12-21-24)18(25)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2

InChI Key

UAPHIWBSGXRYIQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.130

Distribution Coefficient, logD

3.130

Water Solubility, LogSw

-3.39

Polar Surface Area

33.442

Acid Dissociation Constant (pKa)

27.82

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

Y044-4451 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 Y044-4451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-4451?
Check Price and Availability of Y044-4451, 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 Y044-4451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-4451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-4451
  • 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 Y044-4451 available by request