N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

C28H36FN5O5S — CID 170178606

About N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170178606) has the molecular formula C28H36FN5O5S and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170178606
• Molecular Formula: C28H36FN5O5S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1ccc(OCF)c(N2CCC3(CC3)C2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C28H36FN5O5S/c29-19-39-23-3-4-24(30-25(23)34-14-11-28(18-34)7-8-28)31-26(36)21-2-1-20(32-40(37,38)16-15-35)17-22(21)33-12-9-27(5-6-27)10-13-33/h1-4,17,32,35H,5-16,18-19H2,(H,30,31,36)
• InChIKey: PQZRYDFFNYSNRN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170178606) is N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(OCF)c(N2CCC3(CC3)C2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is PQZRYDFFNYSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O5S/c29-19-39-23-3-4-24(30-25(23)34-14-11-28(18-34)7-8-28)31-26(36)21-2-1-20(32-40(37,38)16-15-35)17-22(21)33-12-9-27(5-6-27)10-13-33/h1-4,17,32,35H,5-16,18-19H2,(H,30,31,36).

What are the key properties of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 573.69 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170178606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).