SB18-0682 Screening compound: N-[(3S,5S)-1-[(5-fluoro-2-pyridyl)carbonyl]-5-(3-phenyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide

SB18-0682 Screening compound: N-[(3S,5S)-1-[(5-fluoro-2-pyridyl)carbonyl]-5-(3-phenyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide
SB18-0682 Screening compound: N-[(3S,5S)-1-[(5-fluoro-2-pyridyl)carbonyl]-5-(3-phenyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB18-0682
N-[(3S,5S)-1-[(5-fluoro-2-pyridyl)carbonyl]-5-(3-phenyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide

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

SB18-0682

Molecular Formula

C21H21FN6O3 (C21 H21 FN6 O3)

Compound Name

N-[(3S,5S)-1-[(5-fluoro-2-pyridyl)carbonyl]-5-(3-phenyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide

IUPAC name

N-[(3S5S)-1-(5-fluoropyridine-2-carbonyl)-5-(3-phenyl-1H-124-triazol-5-yl)pyrrolidin-3-yl]-2-methoxyacetamide

SMILES

COCC(N[C@@H](C[C@H]1c2nc(-c3ccccc3)n[nH]2)CN1C(c(cc1)ncc1F)=O)=O

InChI

InChI=1S/C21H21FN6O3/c1-31-12-18(29)24-15-9-17(20-25-19(26-27-20)13-5-3-2-4-6-13)28(11-15)21(30)16-8-7-14(22)10-23-16/h2-8,10,15,17H,9,11-12H2,1H3,(H,24,29)(H,25,26,27)/t15-,17+/m1/s1

InChI Key

NLZQIQMTZZVAKB-WBVHZDCISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.687

Distribution Coefficient, logD

1.680

Water Solubility, LogSw

-1.93

Polar Surface Area

91.959

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.57

SB18-0682 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 SB18-0682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB18-0682?
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What is the minimum amount of SB18-0682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB18-0682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB18-0682
  • 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 SB18-0682 available by request