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

C27H36F2N6O4S — CID 154609157

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide (PubChem CID 154609157) 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-[[(2S)-2-hydroxypropyl]sulfonylamino]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-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide
• PubChem CID: 154609157
• 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-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@H](C)O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C27H36F2N6O4S/c1-18-15-23(32-25(30-18)35-13-9-27(28,29)10-14-35)31-24(37)21-4-3-20(33-40(38,39)17-19(2)36)16-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,15-16,19,33,36H,5-14,17H2,1-2H3,(H,30,31,32,37)/t19-/m0/s1
• InChIKey: SWIBIYZBPVIPKQ-IBGZPJMESA-N
• XLogP: 3.78
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.78
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-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]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-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide (CID 154609157) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]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-[[(2S)-2-hydroxypropyl]sulfonylamino]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-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@H](C)O)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-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide?

The InChIKey is SWIBIYZBPVIPKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36F2N6O4S/c1-18-15-23(32-25(30-18)35-13-9-27(28,29)10-14-35)31-24(37)21-4-3-20(33-40(38,39)17-19(2)36)16-22(21)34-11-7-26(5-6-26)8-12-34/h3-4,15-16,19,33,36H,5-14,17H2,1-2H3,(H,30,31,32,37)/t19-/m0/s1.

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-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide has a molecular weight of 578.69 g/mol, XLogP of 3.78, 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-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide is sourced from PubChem (CID 154609157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).