2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C26H34FN5O5S — CID 170791810

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170791810) has the molecular formula C26H34FN5O5S and a molecular weight of 547.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170791810
• Molecular Formula: C26H34FN5O5S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1cccn(N2CCC(F)CC2)c1=O)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C26H34FN5O5S/c27-19-5-12-31(13-6-19)32-11-1-2-22(25(32)35)28-24(34)21-4-3-20(29-38(36,37)17-16-33)18-23(21)30-14-9-26(7-8-26)10-15-30/h1-4,11,18-19,29,33H,5-10,12-17H2,(H,28,34)
• InChIKey: RISIVSKLKYYPKB-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.28
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-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170791810) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cccn(N2CCC(F)CC2)c1=O)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is RISIVSKLKYYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O5S/c27-19-5-12-31(13-6-19)32-11-1-2-22(25(32)35)28-24(34)21-4-3-20(29-38(36,37)17-16-33)18-23(21)30-14-9-26(7-8-26)10-15-30/h1-4,11,18-19,29,33H,5-10,12-17H2,(H,28,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 547.65 g/mol, XLogP of 2.28, 8 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-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170791810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).