2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide

C27H36F2N6O4S — CID 147020122

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide (PubChem CID 147020122) has the molecular formula C27H36F2N6O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide
• PubChem CID: 147020122
• Molecular Formula: C27H36F2N6O4S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide
• SMILES: COCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C27H36F2N6O4S/c1-19-17-23(32-25(30-19)35-13-9-27(28,29)10-14-35)31-24(36)21-4-3-20(33-40(37,38)16-15-39-2)18-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,17-18,33H,5-16H2,1-2H3,(H,30,31,32,36)
• InChIKey: AVNSWNZZYIBDRF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide (CID 147020122) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide is COCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.

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

The InChIKey is AVNSWNZZYIBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O4S/c1-19-17-23(32-25(30-19)35-13-9-27(28,29)10-14-35)31-24(36)21-4-3-20(33-40(37,38)16-15-39-2)18-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,17-18,33H,5-16H2,1-2H3,(H,30,31,32,36).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide has a molecular weight of 578.69 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-methoxyethylsulfonylamino)benzamide is sourced from PubChem (CID 147020122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).