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

C26H33F2N5O4S — CID 147747499

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonyl)benzamide (PubChem CID 147747499) has the molecular formula C26H33F2N5O4S and a molecular weight of 549.64 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-hydroxyethylsulfonyl)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-hydroxyethylsulfonyl)benzamide
• PubChem CID: 147747499
• Molecular Formula: C26H33F2N5O4S
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonyl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(S(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C26H33F2N5O4S/c1-18-16-22(31-24(29-18)33-12-8-26(27,28)9-13-33)30-23(35)20-3-2-19(38(36,37)15-14-34)17-21(20)32-10-6-25(4-5-25)7-11-32/h2-3,16-17,34H,4-15H2,1H3,(H,29,30,31,35)
• InChIKey: HBOCPDRQFDLVMT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	3.42
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-hydroxyethylsulfonyl)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-hydroxyethylsulfonyl)benzamide (CID 147747499) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonyl)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-hydroxyethylsulfonyl)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-hydroxyethylsulfonyl)benzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.

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-hydroxyethylsulfonyl)benzamide?

The InChIKey is HBOCPDRQFDLVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O4S/c1-18-16-22(31-24(29-18)33-12-8-26(27,28)9-13-33)30-23(35)20-3-2-19(38(36,37)15-14-34)17-21(20)32-10-6-25(4-5-25)7-11-32/h2-3,16-17,34H,4-15H2,1H3,(H,29,30,31,35).

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-hydroxyethylsulfonyl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonyl)benzamide has a molecular weight of 549.64 g/mol, XLogP of 3.42, 7 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-hydroxyethylsulfonyl)benzamide is sourced from PubChem (CID 147747499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).