2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide

C27H37FN6O4S — CID 155011477

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide (PubChem CID 155011477) has the molecular formula C27H37FN6O4S and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide
• PubChem CID: 155011477
• Molecular Formula: C27H37FN6O4S
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1
• InChI: InChI=1S/C27H37FN6O4S/c1-18-15-24(31-26(29-18)34-11-5-20(28)6-12-34)30-25(36)22-4-3-21(32-39(37,38)19(2)17-35)16-23(22)33-13-9-27(7-8-27)10-14-33/h3-4,15-16,19-20,32,35H,5-14,17H2,1-2H3,(H,29,30,31,36)
• InChIKey: IUTSIFXUOSRFSY-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
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-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide (CID 155011477) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide?

The InChIKey is IUTSIFXUOSRFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O4S/c1-18-15-24(31-26(29-18)34-11-5-20(28)6-12-34)30-25(36)22-4-3-21(32-39(37,38)19(2)17-35)16-23(22)33-13-9-27(7-8-27)10-14-33/h3-4,15-16,19-20,32,35H,5-14,17H2,1-2H3,(H,29,30,31,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide has a molecular weight of 560.70 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 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-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 155011477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).