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

C26H32F2N6O3S — CID 147370060

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (PubChem CID 147370060) has the molecular formula C26H32F2N6O3S and a molecular weight of 546.64 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-[(1-methylcyclopropyl)sulfonylamino]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-[(1-methylcyclopropyl)sulfonylamino]benzamide
• PubChem CID: 147370060
• Molecular Formula: C26H32F2N6O3S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
• InChI: InChI=1S/C26H32F2N6O3S/c1-17-13-21(31-23(29-17)34-15-26(27,28)16-34)30-22(35)19-4-3-18(32-38(36,37)24(2)5-6-24)14-20(19)33-11-9-25(7-8-25)10-12-33/h3-4,13-14,32H,5-12,15-16H2,1-2H3,(H,29,30,31,35)
• InChIKey: DIXPZIIDVWUOIW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.17
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-[(1-methylcyclopropyl)sulfonylamino]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-[(1-methylcyclopropyl)sulfonylamino]benzamide (CID 147370060) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]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-[(1-methylcyclopropyl)sulfonylamino]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-[(1-methylcyclopropyl)sulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1.

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-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The InChIKey is DIXPZIIDVWUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3S/c1-17-13-21(31-23(29-17)34-15-26(27,28)16-34)30-22(35)19-4-3-18(32-38(36,37)24(2)5-6-24)14-20(19)33-11-9-25(7-8-25)10-12-33/h3-4,13-14,32H,5-12,15-16H2,1-2H3,(H,29,30,31,35).

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-[(1-methylcyclopropyl)sulfonylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 546.64 g/mol, XLogP of 4.17, 7 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-[(1-methylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 147370060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).