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

C26H20FN3O2 — CID 54650090

IUPAC(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1
InChIInChI=1S/C26H20FN3O2/c27-22-9-5-19(6-10-22)2-1-18-3-7-21(8-4-18)26-23(16-28)30(24(26)17-31)25(32)15-20-11-13-29-14-12-20/h3-14,23-24,26,31H,15,17H2/t23-,24-,26-/m0/s1
InChIKeyBPOGNEBUOZNYSO-GNKBHMEESA-N
MW425.46 g/mol
LogP3.04
Rot. Bonds4

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

(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile (PubChem CID 54650090) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
PubChem CID54650090
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1
InChIInChI=1S/C26H20FN3O2/c27-22-9-5-19(6-10-22)2-1-18-3-7-21(8-4-18)26-23(16-28)30(24(26)17-31)25(32)15-20-11-13-29-14-12-20/h3-14,23-24,26,31H,15,17H2/t23-,24-,26-/m0/s1
InChIKeyBPOGNEBUOZNYSO-GNKBHMEESA-N
XLogP3.04
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile (CID 54650090) is (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile is N#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1.
What is the InChIKey of (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
The InChIKey is BPOGNEBUOZNYSO-GNKBHMEESA-N. The full InChI is InChI=1S/C26H20FN3O2/c27-22-9-5-19(6-10-22)2-1-18-3-7-21(8-4-18)26-23(16-28)30(24(26)17-31)25(32)15-20-11-13-29-14-12-20/h3-14,23-24,26,31H,15,17H2/t23-,24-,26-/m0/s1.
What are the key properties of (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile?
(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile has a molecular weight of 425.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).