2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide

C24H23F2IN4O — CID 170563398

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide (PubChem CID 170563398) has the molecular formula C24H23F2IN4O and a molecular weight of 548.38 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide
• PubChem CID: 170563398
• Molecular Formula: C24H23F2IN4O
• Molecular Weight: 548.38 g/mol
• Exact Mass: 548.09
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide
• SMILES: N#Cc1cc(NC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)cc(N2CC(F)(F)C2)c1
• InChI: InChI=1S/C24H23F2IN4O/c25-24(26)14-31(15-24)19-10-16(13-28)9-18(12-19)29-22(32)20-2-1-17(27)11-21(20)30-7-5-23(3-4-23)6-8-30/h1-2,9-12H,3-8,14-15H2,(H,29,32)
• InChIKey: NGNKVYILTBRKBL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide (CID 170563398) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide is N#Cc1cc(NC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)cc(N2CC(F)(F)C2)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide?

The InChIKey is NGNKVYILTBRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2IN4O/c25-24(26)14-31(15-24)19-10-16(13-28)9-18(12-19)29-22(32)20-2-1-17(27)11-21(20)30-7-5-23(3-4-23)6-8-30/h1-2,9-12H,3-8,14-15H2,(H,29,32).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide has a molecular weight of 548.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-cyano-5-(3,3-difluoroazetidin-1-yl)phenyl]-4-iodobenzamide is sourced from PubChem (CID 170563398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).