2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide

C27H33F2IN4O2 — CID 175950755

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide (PubChem CID 175950755) has the molecular formula C27H33F2IN4O2 and a molecular weight of 610.49 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide
• PubChem CID: 175950755
• Molecular Formula: C27H33F2IN4O2
• Molecular Weight: 610.49 g/mol
• Exact Mass: 610.16
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide
• SMILES: Cc1cc(C(O)CNC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C27H33F2IN4O2/c1-18-14-19(15-24(32-18)34-12-8-27(28,29)9-13-34)23(35)17-31-25(36)21-3-2-20(30)16-22(21)33-10-6-26(4-5-26)7-11-33/h2-3,14-16,23,35H,4-13,17H2,1H3,(H,31,36)
• InChIKey: NCLOPHBYWCEMNE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide (CID 175950755) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide is Cc1cc(C(O)CNC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide?

The InChIKey is NCLOPHBYWCEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2IN4O2/c1-18-14-19(15-24(32-18)34-12-8-27(28,29)9-13-34)23(35)17-31-25(36)21-3-2-20(30)16-22(21)33-10-6-26(4-5-26)7-11-33/h2-3,14-16,23,35H,4-13,17H2,1H3,(H,31,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide has a molecular weight of 610.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-2-hydroxyethyl]-4-iodobenzamide is sourced from PubChem (CID 175950755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).