C081-1250 Screening compound: 4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[4-(trifluoromethoxy)phenyl]butanamide

C081-1250 Screening compound: 4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[4-(trifluoromethoxy)phenyl]butanamide
C081-1250 Screening compound: 4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[4-(trifluoromethoxy)phenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C081-1250
4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[4-(trifluoromethoxy)phenyl]butanamide

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

C081-1250

Molecular Formula

C18H14F3N3O4 (C18 H14 F3 N3 O4)

Compound Name

4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[4-(trifluoromethoxy)phenyl]butanamide

IUPAC name

4-{57-dioxo-5H6H7H-pyrrolo[34-b]pyridin-6-yl}-N-[4-(trifluoromethoxy)phenyl]butanamide

SMILES

O=C(CCCN(C(c1c2nccc1)=O)C2=O)Nc(cc1)ccc1OC(F)(F)F

InChI

InChI=1S/C18H14F3N3O4/c19-18(20,21)28-12-7-5-11(6-8-12)23-14(25)4-2-10-24-16(26)13-3-1-9-22-15(13)17(24)27/h1,3,5-9H,2,4,10H2,(H,23,25)

InChI Key

BRTZXLOMQCEHNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.32

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.565

Distribution Coefficient, logD

1.565

Water Solubility, LogSw

-2.15

Polar Surface Area

68.465

Acid Dissociation Constant (pKa)

12.20

Base Dissociation Constant (pKb)

4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C081-1250 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C081-1250 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C081-1250?
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What is the minimum amount of C081-1250 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C081-1250
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C081-1250
  • 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 C081-1250 available by request