8013-3159 Screening compound: methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

8013-3159 Screening compound: methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
8013-3159 Screening compound: methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3159
methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

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

8013-3159

Molecular Formula

C11H10F6N2O3 (C11 H10 F6 N2 O3)

Compound Name

methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

IUPAC name

methyl 333-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-(222-trifluoroacetamido)propanoate

SMILES

Cn1c(C(C(F)(F)F)(C(OC)=O)NC(C(F)(F)F)=O)ccc1

InChI

InChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20)/t9-/m1/s1

InChI Key

RLSGRZCASNIBRZ-SECBINFHSA-N

MDL Number (MFCD)

MFCD03765995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.2

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.895

Distribution Coefficient, logD

-1.855

Water Solubility, LogSw

-3.41

Polar Surface Area

47.905

Acid Dissociation Constant (pKa)

2.65

Base Dissociation Constant (pKb)

-2.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.46

8013-3159 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 8013-3159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3159?
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What is the minimum amount of 8013-3159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3159
  • 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 8013-3159 available by request