S970-0437 Screening compound: 1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-2-phenoxyethan-1-one

S970-0437 Screening compound: 1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-2-phenoxyethan-1-one
S970-0437 Screening compound: 1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-2-phenoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0437
1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-2-phenoxyethan-1-one

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

S970-0437

Molecular Formula

C18H20F2N4O2 (C18 H20 F2 N4 O2)

Compound Name

1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-2-phenoxyethan-1-one

IUPAC name

1-[(2S)-2-[4-(cyclopropylmethyl)-4H-124-triazol-3-yl]-44-difluoropyrrolidin-1-yl]-2-phenoxyethan-1-one

SMILES

O=C(COc1ccccc1)N(CC(C1)(F)F)[C@@H]1c1nncn1CC1CC1

InChI

InChI=1S/C18H20F2N4O2/c19-18(20)8-15(17-22-21-12-23(17)9-13-6-7-13)24(11-18)16(25)10-26-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2/t15-/m1/s1

InChI Key

WFPTVLFYCSBGLB-OAHLLOKOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.036

Distribution Coefficient, logD

2.036

Water Solubility, LogSw

-2.28

Polar Surface Area

48.460

Acid Dissociation Constant (pKa)

21.08

Base Dissociation Constant (pKb)

1.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S970-0437 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S970-0437 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0437?
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What is the minimum amount of S970-0437 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0437
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0437
  • 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 S970-0437 available by request