5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide

C27H38N6O4S — CID 162426832

About 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide

5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide (PubChem CID 162426832) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide
• PubChem CID: 162426832
• Molecular Formula: C27H38N6O4S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.27
• IUPAC Name: 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide
• SMILES: CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)n2)c(C2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C27H38N6O4S/c1-26(2,18-34)32-21-17-28-24(23(30-21)19-9-11-27(12-10-19)13-14-27)25(35)31-20-7-6-8-22(29-20)38(36,37)33-15-4-3-5-16-33/h6-8,17,19,34H,3-5,9-16,18H2,1-2H3,(H,30,32)(H,29,31,35)
• InChIKey: OHLHXALQEXUTIC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide?

The IUPAC name of 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide (CID 162426832) is 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide?

The canonical SMILES for 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide is CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)n2)c(C2CCC3(CC2)CC3)n1.

What is the InChIKey of 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide?

The InChIKey is OHLHXALQEXUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-26(2,18-34)32-21-17-28-24(23(30-21)19-9-11-27(12-10-19)13-14-27)25(35)31-20-7-6-8-22(29-20)38(36,37)33-15-4-3-5-16-33/h6-8,17,19,34H,3-5,9-16,18H2,1-2H3,(H,30,32)(H,29,31,35).

What are the key properties of 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide?

5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide has a molecular weight of 542.71 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(6-piperidin-1-ylsulfonyl-2-pyridinyl)-3-spiro[2.5]octan-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 162426832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).