2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C26H31F3N4O5S — CID 170178572

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170178572) has the molecular formula C26H31F3N4O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170178572
• Molecular Formula: C26H31F3N4O5S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.20
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1ccc(OCF)c(N2CC(F)(F)C2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C26H31F3N4O5S/c27-17-38-23-4-2-18(13-22(23)33-15-26(28,29)16-33)30-24(35)20-3-1-19(31-39(36,37)12-11-34)14-21(20)32-9-7-25(5-6-25)8-10-32/h1-4,13-14,31,34H,5-12,15-17H2,(H,30,35)
• InChIKey: STYTYNKGMVQTBQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170178572) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(OCF)c(N2CC(F)(F)C2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is STYTYNKGMVQTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5S/c27-17-38-23-4-2-18(13-22(23)33-15-26(28,29)16-33)30-24(35)20-3-1-19(31-39(36,37)12-11-34)14-21(20)32-9-7-25(5-6-25)8-10-32/h1-4,13-14,31,34H,5-12,15-17H2,(H,30,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 568.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170178572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).