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

C25H23FN2O2 — CID 54650758

IUPAC(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1
InChIInChI=1S/C25H23FN2O2/c26-21-7-3-4-18(14-21)9-8-17-10-12-19(13-11-17)24-22(15-27)28(23(24)16-29)25(30)20-5-1-2-6-20/h3-4,7,10-14,20,22-24,29H,1-2,5-6,16H2/t22-,23-,24+/m1/s1
InChIKeyKVLHDRLTOSZCLN-SMIHKQSGSA-N
MW402.47 g/mol
LogP3.59
Rot. Bonds3

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

(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650758) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650758
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1
InChIInChI=1S/C25H23FN2O2/c26-21-7-3-4-18(14-21)9-8-17-10-12-19(13-11-17)24-22(15-27)28(23(24)16-29)25(30)20-5-1-2-6-20/h3-4,7,10-14,20,22-24,29H,1-2,5-6,16H2/t22-,23-,24+/m1/s1
InChIKeyKVLHDRLTOSZCLN-SMIHKQSGSA-N
XLogP3.59
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.59
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
(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650466
(2S,3S,4S)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650469
(2S,3R,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650470
(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
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651010
cyclopentyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669505

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650758) is (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1.
What is the InChIKey of (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is KVLHDRLTOSZCLN-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H23FN2O2/c26-21-7-3-4-18(14-21)9-8-17-10-12-19(13-11-17)24-22(15-27)28(23(24)16-29)25(30)20-5-1-2-6-20/h3-4,7,10-14,20,22-24,29H,1-2,5-6,16H2/t22-,23-,24+/m1/s1.
What are the key properties of (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 402.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).