8013-5780 Screening compound: N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]isonicotinamide

8013-5780 Screening compound: N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]isonicotinamide
8013-5780 Screening compound: N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]isonicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5780
N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]isonicotinamide

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

8013-5780

Molecular Formula

C19H11F4N5O4 (C19 H11 F4 N5 O4)

Compound Name

N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]isonicotinamide

IUPAC name

N-[1-(4-fluorophenyl)-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]pyridine-4-carboxamide

SMILES

O=C(c1ccncc1)NC(C(F)(F)F)(C(C(N1)=O)=C(N2)N(c(cc3)ccc3F)C1=O)C2=O

InChI

InChI=1S/C19H11F4N5O4/c20-10-1-3-11(4-2-10)28-13-12(15(30)26-17(28)32)18(16(31)25-13,19(21,22)23)27-14(29)9-5-7-24-8-6-9/h1-8H,(H,25,31)(H,27,29)(H,26,30,32)/t18-/m0/s1

InChI Key

PXSMLEKVUSVFPK-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.32

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.917

Distribution Coefficient, logD

-3.929

Water Solubility, LogSw

-1.19

Polar Surface Area

99.030

Acid Dissociation Constant (pKa)

3.52

Base Dissociation Constant (pKb)

3.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.53

References: we are preparing a list of scientific research reports with 8013-5780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5780?
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What is the minimum amount of 8013-5780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5780
  • 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 8013-5780 available by request