2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C25H30F4N4O6S — CID 170178604

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170178604) has the molecular formula C25H30F4N4O6S and a molecular weight of 590.60 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170178604
• Molecular Formula: C25H30F4N4O6S
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.18
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1ccc(OCF)c(OCCC(F)(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C25H30F4N4O6S/c26-16-39-20-3-4-21(31-23(20)38-13-9-25(27,28)29)30-22(35)18-2-1-17(32-40(36,37)14-12-34)15-19(18)33-10-7-24(5-6-24)8-11-33/h1-4,15,32,34H,5-14,16H2,(H,30,31,35)
• InChIKey: NCKAQSBNOJLBHB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	4.09
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-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170178604) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(OCF)c(OCCC(F)(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is NCKAQSBNOJLBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O6S/c26-16-39-20-3-4-21(31-23(20)38-13-9-25(27,28)29)30-22(35)18-2-1-17(32-40(36,37)14-12-34)15-19(18)33-10-7-24(5-6-24)8-11-33/h1-4,15,32,34H,5-14,16H2,(H,30,31,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 590.60 g/mol, XLogP of 4.09, 12 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-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170178604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).