S970-0810 Screening compound: 3-[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazole
Chemical Structure Depiction of ChemDiv screening compound S970-0810
3-[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazole
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
S970-0810
Molecular Formula
C18H15F3N4OS (C18 H15 F3 N4 OS)
Compound Name
3-[4,4-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazole
IUPAC name
3-[(2S)-44-difluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-4-[(4-fluorophenyl)methyl]-4H-124-triazole
SMILES
O=C(c1cscc1)N(CC(C1)(F)F)[C@@H]1c1nncn1Cc(cc1)ccc1F
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
392.4
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
2.728
Distribution Coefficient, logD
2.728
Water Solubility, LogSw
-2.91
Polar Surface Area
41.983
Acid Dissociation Constant (pKa)
19.13
Base Dissociation Constant (pKb)
-1.07
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
27.78
S970-0810 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with S970-0810 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)