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

C26H33FN4O6S — CID 170178607

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170178607) has the molecular formula C26H33FN4O6S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170178607
• Molecular Formula: C26H33FN4O6S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1ccc(OCF)c(OC2CCC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C26H33FN4O6S/c27-17-36-22-6-7-23(29-25(22)37-19-2-1-3-19)28-24(33)20-5-4-18(30-38(34,35)15-14-32)16-21(20)31-12-10-26(8-9-26)11-13-31/h4-7,16,19,30,32H,1-3,8-15,17H2,(H,28,29,33)
• InChIKey: JYLYPCWRMDANBC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170178607) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(OCF)c(OC2CCC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

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

The InChIKey is JYLYPCWRMDANBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O6S/c27-17-36-22-6-7-23(29-25(22)37-19-2-1-3-19)28-24(33)20-5-4-18(30-38(34,35)15-14-32)16-21(20)31-12-10-26(8-9-26)11-13-31/h4-7,16,19,30,32H,1-3,8-15,17H2,(H,28,29,33).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 548.64 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170178607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).