(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile

C20H17FN2O3S — CID 54650348

IUPAC(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C20H17FN2O3S/c1-27(25,26)23-18(12-22)20(19(23)13-24)16-9-7-14(8-10-16)5-6-15-3-2-4-17(21)11-15/h2-4,7-11,18-20,24H,13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyAHHFPMZMEZELIR-UFYCRDLUSA-N
MW384.43 g/mol
LogP1.84
Rot. Bonds3

About (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile

(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (PubChem CID 54650348) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
PubChem CID54650348
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C20H17FN2O3S/c1-27(25,26)23-18(12-22)20(19(23)13-24)16-9-7-14(8-10-16)5-6-15-3-2-4-17(21)11-15/h2-4,7-11,18-20,24H,13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyAHHFPMZMEZELIR-UFYCRDLUSA-N
XLogP1.84
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (CID 54650348) is (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is CS(=O)(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H]1CO.
What is the InChIKey of (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The InChIKey is AHHFPMZMEZELIR-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-27(25,26)23-18(12-22)20(19(23)13-24)16-9-7-14(8-10-16)5-6-15-3-2-4-17(21)11-15/h2-4,7-11,18-20,24H,13H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile has a molecular weight of 384.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 54650348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).