8017-7974 Screening compound: methyl 4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-6-(1H-pyrrol-1-yl)-4H-pyran-3-carboxylate

8017-7974 Screening compound: methyl 4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-6-(1H-pyrrol-1-yl)-4H-pyran-3-carboxylate
8017-7974 Screening compound: methyl 4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-6-(1H-pyrrol-1-yl)-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7974
methyl 4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-6-(1H-pyrrol-1-yl)-4H-pyran-3-carboxylate

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

8017-7974

Molecular Formula

C19H14ClFN2O3 (C19 H14 ClFN2 O3)

Compound Name

methyl 4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-6-(1H-pyrrol-1-yl)-4H-pyran-3-carboxylate

IUPAC name

methyl 4-(2-chloro-6-fluorophenyl)-5-cyano-2-methyl-6-(1H-pyrrol-1-yl)-4H-pyran-3-carboxylate

SMILES

CC(OC(n1cccc1)=C(C1c(c(F)ccc2)c2Cl)C#N)=C1C(OC)=O

InChI

InChI=1S/C19H14ClFN2O3/c1-11-15(19(24)25-2)16(17-13(20)6-5-7-14(17)21)12(10-22)18(26-11)23-8-3-4-9-23/h3-9,16H,1-2H3/t16-/m0/s1

InChI Key

CFBUXGOAWSOQCC-INIZCTEOSA-N

MDL Number (MFCD)

MFCD06618306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.78

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.760

Distribution Coefficient, logD

3.760

Water Solubility, LogSw

-4.36

Polar Surface Area

50.649

Acid Dissociation Constant (pKa)

24.26

Base Dissociation Constant (pKb)

-7.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

8017-7974 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 8017-7974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-7974?
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What is the minimum amount of 8017-7974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7974
  • 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 8017-7974 available by request