S970-0411 Screening compound: 1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-3-(4-methoxyphenyl)propan-1-one

S970-0411 Screening compound: 1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-3-(4-methoxyphenyl)propan-1-one
S970-0411 Screening compound: 1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-3-(4-methoxyphenyl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0411
1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl}-3-(4-methoxyphenyl)propan-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

S970-0411

Molecular Formula

C20H24F2N4O2 (C20 H24 F2 N4 O2)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(CCC(N(CC(C2)(F)F)[C@@H]2c2nncn2CC2CC2)=O)cc1

InChI

InChI=1S/C20H24F2N4O2/c1-28-16-7-4-14(5-8-16)6-9-18(27)26-12-20(21,22)10-17(26)19-24-23-13-25(19)11-15-2-3-15/h4-5,7-8,13,15,17H,2-3,6,9-12H2,1H3/t17-/m1/s1

InChI Key

NKZONUPQKMYFAS-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.768

Distribution Coefficient, logD

2.768

Water Solubility, LogSw

-2.86

Polar Surface Area

48.504

Acid Dissociation Constant (pKa)

21.08

Base Dissociation Constant (pKb)

-0.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S970-0411 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S970-0411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0411?
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What is the minimum amount of S970-0411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0411
  • 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 S970-0411 available by request