N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide

C27H33F2N7O4S — CID 169238662

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 169238662) has the molecular formula C27H33F2N7O4S and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 169238662
• Molecular Formula: C27H33F2N7O4S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: Cc1cc(-c2noc(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C27H33F2N7O4S/c1-18-16-21(31-25(30-18)36-12-8-27(28,29)9-13-36)23-32-24(40-33-23)20-3-2-19(34-41(38,39)15-14-37)17-22(20)35-10-6-26(4-5-26)7-11-35/h2-3,16-17,34,37H,4-15H2,1H3
• InChIKey: KLACXHPZEFBHAD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 137.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide (CID 169238662) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(-c2noc(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide?

The InChIKey is KLACXHPZEFBHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O4S/c1-18-16-21(31-25(30-18)36-12-8-27(28,29)9-13-36)23-32-24(40-33-23)20-3-2-19(34-41(38,39)15-14-37)17-22(20)35-10-6-26(4-5-26)7-11-35/h2-3,16-17,34,37H,4-15H2,1H3.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 589.67 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 169238662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).