2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H35F2N5O4S — CID 170563413

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170563413) has the molecular formula C29H35F2N5O4S and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170563413
• Molecular Formula: C29H35F2N5O4S
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)c1C#N
• InChI: InChI=1S/C29H35F2N5O4S/c1-20-16-22(18-26(24(20)19-32)36-12-8-29(30,31)9-13-36)33-27(38)23-3-2-21(34-41(39,40)15-14-37)17-25(23)35-10-6-28(4-5-28)7-11-35/h2-3,16-18,34,37H,4-15H2,1H3,(H,33,38)
• InChIKey: PJNOOBNLMOEJRL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 125.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	4.47
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-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170563413) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)c1C#N.

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

The InChIKey is PJNOOBNLMOEJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4S/c1-20-16-22(18-26(24(20)19-32)36-12-8-29(30,31)9-13-36)33-27(38)23-3-2-21(34-41(39,40)15-14-37)17-25(23)35-10-6-28(4-5-28)7-11-35/h2-3,16-18,34,37H,4-15H2,1H3,(H,33,38).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 587.69 g/mol, XLogP of 4.47, 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-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170563413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).