2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C28H33F5N4O5S — CID 170791590

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170791590) has the molecular formula C28H33F5N4O5S and a molecular weight of 632.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170791590
• Molecular Formula: C28H33F5N4O5S
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.21
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)n(C2CCC(F)(F)CC2)c1=O)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C28H33F5N4O5S/c29-27(30)7-5-19(6-8-27)37-23(28(31,32)33)4-3-21(25(37)40)34-24(39)20-2-1-18(35-43(41,42)16-15-38)17-22(20)36-13-11-26(9-10-26)12-14-36/h1-4,17,19,35,38H,5-16H2,(H,34,39)
• InChIKey: CGWVTRDEJHSKLL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	4.98
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-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170791590) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(C(F)(F)F)n(C2CCC(F)(F)CC2)c1=O)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is CGWVTRDEJHSKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N4O5S/c29-27(30)7-5-19(6-8-27)37-23(28(31,32)33)4-3-21(25(37)40)34-24(39)20-2-1-18(35-43(41,42)16-15-38)17-22(20)36-13-11-26(9-10-26)12-14-36/h1-4,17,19,35,38H,5-16H2,(H,34,39).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 632.65 g/mol, XLogP of 4.98, 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-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170791590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).