2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide

C25H32F2N6O3S — CID 163979834

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide (PubChem CID 163979834) has the molecular formula C25H32F2N6O3S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide
• PubChem CID: 163979834
• Molecular Formula: C25H32F2N6O3S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide
• SMILES: CCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CC(F)(F)C3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C25H32F2N6O3S/c1-3-12-37(35,36)31-18-4-5-19(20(14-18)32-10-8-24(6-7-24)9-11-32)22(34)29-21-13-17(2)28-23(30-21)33-15-25(26,27)16-33/h4-5,13-14,31H,3,6-12,15-16H2,1-2H3,(H,28,29,30,34)
• InChIKey: SXKGEFWIQNHMCF-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide (CID 163979834) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CC(F)(F)C3)n2)c(N2CCC3(CC2)CC3)c1.

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

The InChIKey is SXKGEFWIQNHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O3S/c1-3-12-37(35,36)31-18-4-5-19(20(14-18)32-10-8-24(6-7-24)9-11-32)22(34)29-21-13-17(2)28-23(30-21)33-15-25(26,27)16-33/h4-5,13-14,31H,3,6-12,15-16H2,1-2H3,(H,28,29,30,34).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide has a molecular weight of 534.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 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-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide is sourced from PubChem (CID 163979834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).