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

C24H20FN3O2 — CID 71760365

IUPAC(2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccncc1
InChIInChI=1S/C24H20FN3O2/c25-18-7-5-17(6-8-18)19-3-1-2-4-20(19)24-21(14-26)28(22(24)15-29)23(30)13-16-9-11-27-12-10-16/h1-12,21-22,24,29H,13,15H2/t21-,22-,24-/m0/s1
InChIKeyYGSGVVNZNNVFKS-FIXSFTCYSA-N
MW401.44 g/mol
LogP3.31
Rot. Bonds5

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

(2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile (PubChem CID 71760365) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
PubChem CID71760365
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name(2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccncc1
InChIInChI=1S/C24H20FN3O2/c25-18-7-5-17(6-8-18)19-3-1-2-4-20(19)24-21(14-26)28(22(24)15-29)23(30)13-16-9-11-27-12-10-16/h1-12,21-22,24,29H,13,15H2/t21-,22-,24-/m0/s1
InChIKeyYGSGVVNZNNVFKS-FIXSFTCYSA-N
XLogP3.31
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
CID 54650090
(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650620
(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile
CID 54650767
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650237
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650746
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
CID 54650221
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 54650867
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650317
(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650341
(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile
CID 54650244
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile (CID 71760365) is (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile is N#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccncc1.
What is the InChIKey of (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
The InChIKey is YGSGVVNZNNVFKS-FIXSFTCYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c25-18-7-5-17(6-8-18)19-3-1-2-4-20(19)24-21(14-26)28(22(24)15-29)23(30)13-16-9-11-27-12-10-16/h1-12,21-22,24,29H,13,15H2/t21-,22-,24-/m0/s1.
What are the key properties of (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
(2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile has a molecular weight of 401.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 71760365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).