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

C28H33F2N5O4S — CID 171835920

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 171835920) has the molecular formula C28H33F2N5O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 171835920
• Molecular Formula: C28H33F2N5O4S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cccc1N1CCC(F)(F)CC1
• InChI: InChI=1S/C28H33F2N5O4S/c29-28(30)10-14-34(15-11-28)24-3-1-2-23(22(24)19-31)32-26(37)21-5-4-20(33-40(38,39)17-16-36)18-25(21)35-12-8-27(6-7-27)9-13-35/h1-5,18,33,36H,6-17H2,(H,32,37)
• InChIKey: MRLDXEPNFCFYKR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 125.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.16
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-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 171835920) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cccc1N1CCC(F)(F)CC1.

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

The InChIKey is MRLDXEPNFCFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O4S/c29-28(30)10-14-34(15-11-28)24-3-1-2-23(22(24)19-31)32-26(37)21-5-4-20(33-40(38,39)17-16-36)18-25(21)35-12-8-27(6-7-27)9-13-35/h1-5,18,33,36H,6-17H2,(H,32,37).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 573.67 g/mol, XLogP of 4.16, 8 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-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 171835920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).