S970-0415 Screening compound: 1-{(2S)-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluorotetrahydro-1H-pyrrol-1-yl}-2-(4-fluorophenoxy)-1-ethanone

S970-0415 Screening compound: 1-{(2S)-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluorotetrahydro-1H-pyrrol-1-yl}-2-(4-fluorophenoxy)-1-ethanone
S970-0415 Screening compound: 1-{(2S)-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluorotetrahydro-1H-pyrrol-1-yl}-2-(4-fluorophenoxy)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0415
1-{(2S)-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluorotetrahydro-1H-pyrrol-1-yl}-2-(4-fluorophenoxy)-1-ethanone

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

S970-0415

Molecular Formula

C18H19F3N4O2 (C18 H19 F3 N4 O2)

Compound Name

1-{(2S)-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-4,4-difluorotetrahydro-1H-pyrrol-1-yl}-2-(4-fluorophenoxy)-1-ethanone

IUPAC name

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

SMILES

O=C(COc(cc1)ccc1F)N(CC(C1)(F)F)[C@@H]1c1nncn1CC1CC1

InChI

InChI=1S/C18H19F3N4O2/c19-13-3-5-14(6-4-13)27-9-16(26)25-10-18(20,21)7-15(25)17-23-22-11-24(17)8-12-1-2-12/h3-6,11-12,15H,1-2,7-10H2/t15-/m0/s1

InChI Key

HDTQXRWWKPLDKT-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.37

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

2.094

Distribution Coefficient, logD

2.094

Water Solubility, LogSw

-2.62

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

S970-0415 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 S970-0415 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0415?
Check Price and Availability of S970-0415, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S970-0415 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0415
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0415
  • 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 S970-0415 available by request