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

C24H21FN2O2 — CID 54650576

IUPAC(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C24H21FN2O2/c25-20-12-8-17(9-13-20)5-4-16-6-10-18(11-7-16)23-21(14-26)27(22(23)15-28)24(29)19-2-1-3-19/h6-13,19,21-23,28H,1-3,15H2/t21-,22+,23-/m1/s1
InChIKeyFIJJOKJIBGILHF-XPWALMASSA-N
MW388.44 g/mol
LogP3.20
Rot. Bonds3

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

(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650576) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650576
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C24H21FN2O2/c25-20-12-8-17(9-13-20)5-4-16-6-10-18(11-7-16)23-21(14-26)27(22(23)15-28)24(29)19-2-1-3-19/h6-13,19,21-23,28H,1-3,15H2/t21-,22+,23-/m1/s1
InChIKeyFIJJOKJIBGILHF-XPWALMASSA-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'}

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Related Compounds

(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650356
(2S,3S,4S)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650719
(2S,3S,4S)-2-cyano-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137654044
(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650721
(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650323
(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650511
(2S,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650720
(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650758
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651010
cyclobutyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666811
(6S,7R,8S)-4-(cyclobutanecarbonyl)-8-(hydroxymethyl)-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60188766
(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54649946

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650576) is (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCC1.
What is the InChIKey of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is FIJJOKJIBGILHF-XPWALMASSA-N. The full InChI is InChI=1S/C24H21FN2O2/c25-20-12-8-17(9-13-20)5-4-16-6-10-18(11-7-16)23-21(14-26)27(22(23)15-28)24(29)19-2-1-3-19/h6-13,19,21-23,28H,1-3,15H2/t21-,22+,23-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-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 (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).