H030-0025 Screening compound: methyl 4-{(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl}-2-fluorobenzoate

H030-0025 Screening compound: methyl 4-{(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl}-2-fluorobenzoate
H030-0025 Screening compound: methyl 4-{(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl}-2-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound H030-0025
methyl 4-{(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl}-2-fluorobenzoate

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

H030-0025

Molecular Formula

C22H15F4N3O4S (C22 H15 F4 N3 O4 S)

Compound Name

methyl 4-{(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl}-2-fluorobenzoate

IUPAC name

methyl 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-13-diazaspiro[4.4]nonan-1-yl]-2-fluorobenzoate

SMILES

COC(c(ccc(N([C@]1(COCC1)C(N1c(cc2)cc(C(F)(F)F)c2C#N)=O)C1=S)c1)c1F)=O

InChI

InChI=1S/C22H15F4N3O4S/c1-32-18(30)15-5-4-14(9-17(15)23)29-20(34)28(19(31)21(29)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3/t21-/m1/s1

InChI Key

BYKKMBQESVGMNS-OAQYLSRUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.338

Distribution Coefficient, logD

3.338

Water Solubility, LogSw

-3.60

Polar Surface Area

64.665

Acid Dissociation Constant (pKa)

27.01

Base Dissociation Constant (pKb)

-7.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.27

H030-0025 in Drug Discovery

Included in Screening Libraries

Human Receptors Annotated Library (5376 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with H030-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H030-0025?
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What is the minimum amount of H030-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H030-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H030-0025
  • 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 H030-0025 available by request