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

C26H21N3O3 — CID 54649995

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

(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile (PubChem CID 54649995) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
• PubChem CID: 54649995
• Molecular Formula: C26H21N3O3
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.16
• IUPAC Name: (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
• SMILES: COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1
• InChI: InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24+,25+/m0/s1
• InChIKey: RQNIZPLHIPGYGU-ISJGIBHGSA-N
• XLogP: 2.98
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?

The IUPAC name of (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile (CID 54649995) is (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile.

What is the SMILES notation for (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?

The canonical SMILES for (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile is COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1.

What is the InChIKey of (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?

The InChIKey is RQNIZPLHIPGYGU-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24+,25+/m0/s1.

What are the key properties of (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?

(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile has a molecular weight of 423.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54649995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).