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

C25H25N3O2 — CID 134828791

IUPAC(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1
InChIInChI=1S/C25H25N3O2/c26-16-22-24(23(17-29)28(22)25(30)21-10-3-4-15-27-21)20-13-11-19(12-14-20)9-5-8-18-6-1-2-7-18/h3-4,10-15,18,22-24,29H,1-2,6-8,17H2/t22-,23-,24-/m1/s1
InChIKeyADYZLKKXTSNONP-WXFUMESZSA-N
MW399.49 g/mol
LogP3.51
Rot. Bonds4

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

(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile (PubChem CID 134828791) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
PubChem CID134828791
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1
InChIInChI=1S/C25H25N3O2/c26-16-22-24(23(17-29)28(22)25(30)21-10-3-4-15-27-21)20-13-11-19(12-14-20)9-5-8-18-6-1-2-7-18/h3-4,10-15,18,22-24,29H,1-2,6-8,17H2/t22-,23-,24-/m1/s1
InChIKeyADYZLKKXTSNONP-WXFUMESZSA-N
XLogP3.51
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.51
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 (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile (CID 134828791) is (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1.
What is the InChIKey of (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
The InChIKey is ADYZLKKXTSNONP-WXFUMESZSA-N. The full InChI is InChI=1S/C25H25N3O2/c26-16-22-24(23(17-29)28(22)25(30)21-10-3-4-15-27-21)20-13-11-19(12-14-20)9-5-8-18-6-1-2-7-18/h3-4,10-15,18,22-24,29H,1-2,6-8,17H2/t22-,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile has a molecular weight of 399.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile is sourced from PubChem (CID 134828791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).