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

C27H35F2N5O2S — CID 147970166

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)benzamide (PubChem CID 147970166) has the molecular formula C27H35F2N5O2S and a molecular weight of 531.67 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-(1-hydroxypropan-2-ylsulfanyl)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-(1-hydroxypropan-2-ylsulfanyl)benzamide
• PubChem CID: 147970166
• Molecular Formula: C27H35F2N5O2S
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(SC(C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C27H35F2N5O2S/c1-18-15-23(32-25(30-18)34-13-9-27(28,29)10-14-34)31-24(36)21-4-3-20(37-19(2)17-35)16-22(21)33-11-7-26(5-6-26)8-12-33/h3-4,15-16,19,35H,5-14,17H2,1-2H3,(H,30,31,32,36)
• InChIKey: IREHKRLPBOPDBZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.13
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-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)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-(1-hydroxypropan-2-ylsulfanyl)benzamide (CID 147970166) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)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-(1-hydroxypropan-2-ylsulfanyl)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-(1-hydroxypropan-2-ylsulfanyl)benzamide is Cc1cc(NC(=O)c2ccc(SC(C)CO)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-(1-hydroxypropan-2-ylsulfanyl)benzamide?

The InChIKey is IREHKRLPBOPDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O2S/c1-18-15-23(32-25(30-18)34-13-9-27(28,29)10-14-34)31-24(36)21-4-3-20(37-19(2)17-35)16-22(21)33-11-7-26(5-6-26)8-12-33/h3-4,15-16,19,35H,5-14,17H2,1-2H3,(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-(1-hydroxypropan-2-ylsulfanyl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)benzamide has a molecular weight of 531.67 g/mol, XLogP of 5.13, 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-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)benzamide is sourced from PubChem (CID 147970166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).