2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide

C₂₆H₃₃F₃N₄O₄S — CID 155781179

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 155781179) has the molecular formula C₂₆H₃₃F₃N₄O₄S and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 155781179
• Molecular Formula: C₂₆H₃₃F₃N₄O₄S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C26H33F3N4O4S/c1-23(2,3)32-38(36,37)18-7-5-6-17(16-18)30-22(34)19-8-9-20(24(4,35)26(27,28)29)31-21(19)33-14-12-25(10-11-25)13-15-33/h5-9,16,32,35H,10-15H2,1-4H3,(H,30,34)/t24-/m0/s1
• InChIKey: DOSCXUHJZNVECG-DEOSSOPVSA-N
• XLogP: 4.56
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide (CID 155781179) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide?

The InChIKey is DOSCXUHJZNVECG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33F3N4O4S/c1-23(2,3)32-38(36,37)18-7-5-6-17(16-18)30-22(34)19-8-9-20(24(4,35)26(27,28)29)31-21(19)33-14-12-25(10-11-25)13-15-33/h5-9,16,32,35H,10-15H2,1-4H3,(H,30,34)/t24-/m0/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155781179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155781179 — identifiers, structure, computed properties (public domain)

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