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

C23H18FN3O2 — CID 54650372

IUPAC(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1
InChIInChI=1S/C23H18FN3O2/c24-19-5-1-3-17(11-19)15-6-8-16(9-7-15)22-20(12-25)27(21(22)14-28)23(29)18-4-2-10-26-13-18/h1-11,13,20-22,28H,14H2/t20-,21-,22+/m1/s1
InChIKeySBKQYWOTNLCGOO-VSKRKVRLSA-N
MW387.41 g/mol
LogP3.38
Rot. Bonds4

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

(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile (PubChem CID 54650372) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
PubChem CID54650372
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1
InChIInChI=1S/C23H18FN3O2/c24-19-5-1-3-17(11-19)15-6-8-16(9-7-15)22-20(12-25)27(21(22)14-28)23(29)18-4-2-10-26-13-18/h1-11,13,20-22,28H,14H2/t20-,21-,22+/m1/s1
InChIKeySBKQYWOTNLCGOO-VSKRKVRLSA-N
XLogP3.38
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650367
(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650236
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650237
(2S,3S,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54649948
(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
CID 54650749
(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650036
3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650047
(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile
CID 54650623
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54651035
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile
CID 171471841
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650884

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile (CID 54650372) is (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1.
What is the InChIKey of (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile?
The InChIKey is SBKQYWOTNLCGOO-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H18FN3O2/c24-19-5-1-3-17(11-19)15-6-8-16(9-7-15)22-20(12-25)27(21(22)14-28)23(29)18-4-2-10-26-13-18/h1-11,13,20-22,28H,14H2/t20-,21-,22+/m1/s1.
What are the key properties of (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile?
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile has a molecular weight of 387.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).