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

C24H21FN2O2 — CID 54651010

IUPAC(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C24H21FN2O2/c25-20-7-2-1-4-17(20)11-8-16-9-12-18(13-10-16)23-21(14-26)27(22(23)15-28)24(29)19-5-3-6-19/h1-2,4,7,9-10,12-13,19,21-23,28H,3,5-6,15H2/t21-,22+,23+/m0/s1
InChIKeyFUCQZHVZFGOCPU-YTFSRNRJSA-N
MW388.44 g/mol
LogP3.20
Rot. Bonds3

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

(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54651010) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54651010
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C24H21FN2O2/c25-20-7-2-1-4-17(20)11-8-16-9-12-18(13-10-16)23-21(14-26)27(22(23)15-28)24(29)19-5-3-6-19/h1-2,4,7,9-10,12-13,19,21-23,28H,3,5-6,15H2/t21-,22+,23+/m0/s1
InChIKeyFUCQZHVZFGOCPU-YTFSRNRJSA-N
XLogP3.20
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54651010) is (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1.
What is the InChIKey of (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is FUCQZHVZFGOCPU-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H21FN2O2/c25-20-7-2-1-4-17(20)11-8-16-9-12-18(13-10-16)23-21(14-26)27(22(23)15-28)24(29)19-5-3-6-19/h1-2,4,7,9-10,12-13,19,21-23,28H,3,5-6,15H2/t21-,22+,23+/m0/s1.
What are the key properties of (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 388.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54651010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).