N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C26H32F2N8O3S — CID 169266229

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 169266229) has the molecular formula C26H32F2N8O3S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 169266229
• Molecular Formula: C26H32F2N8O3S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.23
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: Cc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(CN2CC(F)(F)C2)n1
• InChI: InChI=1S/C26H32F2N8O3S/c1-18-12-20(30-24(29-18)15-34-16-26(27,28)17-34)21-14-36(33-31-21)22-3-2-19(32-40(38,39)11-10-37)13-23(22)35-8-6-25(4-5-25)7-9-35/h2-3,12-14,32,37H,4-11,15-17H2,1H3
• InChIKey: CFKQJTXJPPFLDM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	2.60
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-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 169266229) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

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

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(CN2CC(F)(F)C2)n1.

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

The InChIKey is CFKQJTXJPPFLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O3S/c1-18-12-20(30-24(29-18)15-34-16-26(27,28)17-34)21-14-36(33-31-21)22-3-2-19(32-40(38,39)11-10-37)13-23(22)35-8-6-25(4-5-25)7-9-35/h2-3,12-14,32,37H,4-11,15-17H2,1H3.

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

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 574.66 g/mol, XLogP of 2.60, 9 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-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 169266229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).