8013-1461 Screening compound: N-{1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-fluorobenzamide

8013-1461 Screening compound: N-{1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-fluorobenzamide
8013-1461 Screening compound: N-{1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1461
N-{1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-fluorobenzamide

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

8013-1461

Molecular Formula

C26H24F4N4O6 (C26 H24 F4 N4 O6)

Compound Name

N-{1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-fluorobenzamide

IUPAC name

N-{1-[2-(34-diethoxyphenyl)ethyl]-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl}-3-fluorobenzamide

SMILES

CCOc(ccc(CCN(C(NC(C1(C(F)(F)F)NC(c2cccc(F)c2)=O)=O)=C1C(N1)=O)C1=O)c1)c1OCC

InChI

InChI=1S/C26H24F4N4O6/c1-3-39-17-9-8-14(12-18(17)40-4-2)10-11-34-20-19(22(36)32-24(34)38)25(23(37)31-20,26(28,29)30)33-21(35)15-6-5-7-16(27)13-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,31,37)(H,33,35)(H,32,36,38)/t25-/m0/s1

InChI Key

XPDZWLUDUSRJOL-VWLOTQADSA-N

MDL Number (MFCD)

MFCD03409315

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.914

Distribution Coefficient, logD

-1.491

Water Solubility, LogSw

-3.33

Polar Surface Area

104.612

Acid Dissociation Constant (pKa)

3.00

Base Dissociation Constant (pKb)

-7.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.77

8013-1461 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 8013-1461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1461?
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What is the minimum amount of 8013-1461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1461
  • 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 8013-1461 available by request