2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C28H33F2N5O5S — CID 170573180

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170573180) has the molecular formula C28H33F2N5O5S and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170573180
• Molecular Formula: C28H33F2N5O5S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1cc2ccoc2c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C28H33F2N5O5S/c29-28(30)8-12-35(13-9-28)25-24-19(3-15-40-24)17-23(31-25)32-26(37)21-2-1-20(33-41(38,39)16-14-36)18-22(21)34-10-6-27(4-5-27)7-11-34/h1-3,15,17-18,33,36H,4-14,16H2,(H,31,32,37)
• InChIKey: XPUCRTHCHHLIFO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 128.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.43
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-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170573180) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cc2ccoc2c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is XPUCRTHCHHLIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O5S/c29-28(30)8-12-35(13-9-28)25-24-19(3-15-40-24)17-23(31-25)32-26(37)21-2-1-20(33-41(38,39)16-14-36)18-22(21)34-10-6-27(4-5-27)7-11-34/h1-3,15,17-18,33,36H,4-14,16H2,(H,31,32,37).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 589.67 g/mol, XLogP of 4.43, 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-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170573180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).