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

C27H34F2N4O5S — CID 170791859

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170791859) has the molecular formula C27H34F2N4O5S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170791859
• Molecular Formula: C27H34F2N4O5S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1ccc(=O)n(C2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C27H34F2N4O5S/c28-27(29)7-5-21(6-8-27)33-18-20(2-4-24(33)35)30-25(36)22-3-1-19(31-39(37,38)16-15-34)17-23(22)32-13-11-26(9-10-26)12-14-32/h1-4,17-18,21,31,34H,5-16H2,(H,30,36)
• InChIKey: NHUXPQWVEPUBKX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.97
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)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170791859) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-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)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

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

The InChIKey is NHUXPQWVEPUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O5S/c28-27(29)7-5-21(6-8-27)33-18-20(2-4-24(33)35)30-25(36)22-3-1-19(31-39(37,38)16-15-34)17-23(22)32-13-11-26(9-10-26)12-14-32/h1-4,17-18,21,31,34H,5-16H2,(H,30,36).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 564.66 g/mol, XLogP of 3.97, 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)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170791859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).