S471-0522 Screening compound: (2E)-3-(furan-2-yl)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}prop-2-enamide

S471-0522 Screening compound: (2E)-3-(furan-2-yl)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}prop-2-enamide
S471-0522 Screening compound: (2E)-3-(furan-2-yl)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S471-0522
(2E)-3-(furan-2-yl)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}prop-2-enamide

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

S471-0522

Molecular Formula

C17H17F3N4O2 (C17 H17 F3 N4 O2)

Compound Name

(2E)-3-(furan-2-yl)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}prop-2-enamide

IUPAC name

(2E)-3-(furan-2-yl)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}prop-2-enamide

SMILES

O=C(/C=C/c1ccco1)NC(CC1)CCN1c1cc(C(F)(F)F)ncn1

InChI

InChI=1S/C17H17F3N4O2/c18-17(19,20)14-10-15(22-11-21-14)24-7-5-12(6-8-24)23-16(25)4-3-13-2-1-9-26-13/h1-4,9-12H,5-8H2,(H,23,25)

InChI Key

KCLPMZRYTCQXOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29007348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.158

Distribution Coefficient, logD

3.158

Water Solubility, LogSw

-3.30

Polar Surface Area

54.446

Acid Dissociation Constant (pKa)

15.99

Base Dissociation Constant (pKb)

3.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

S471-0522 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S471-0522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S471-0522?
Check Price and Availability of S471-0522, 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 S471-0522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S471-0522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S471-0522
  • 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 S471-0522 available by request