2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide

C28H41N5O4S — CID 155781287

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CCO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H41N5O4S/c1-26(2,3)32-38(36,37)21-8-6-7-20(19-21)29-25(35)22-9-10-23(31-27(4,5)15-18-34)30-24(22)33-16-13-28(11-12-28)14-17-33/h6-10,19,32,34H,11-18H2,1-5H3,(H,29,35)(H,30,31)
InChIKeyAKXSQABCXKIQEL-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.36
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155781287) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide
PubChem CID155781287
Molecular FormulaC28H41N5O4S
Molecular Weight543.73 g/mol
Exact Mass543.29
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CCO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H41N5O4S/c1-26(2,3)32-38(36,37)21-8-6-7-20(19-21)29-25(35)22-9-10-23(31-27(4,5)15-18-34)30-24(22)33-16-13-28(11-12-28)14-17-33/h6-10,19,32,34H,11-18H2,1-5H3,(H,29,35)(H,30,31)
InChIKeyAKXSQABCXKIQEL-UHFFFAOYSA-N
XLogP4.36
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide (CID 155781287) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CCO)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is AKXSQABCXKIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-26(2,3)32-38(36,37)21-8-6-7-20(19-21)29-25(35)22-9-10-23(31-27(4,5)15-18-34)30-24(22)33-16-13-28(11-12-28)14-17-33/h6-10,19,32,34H,11-18H2,1-5H3,(H,29,35)(H,30,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 543.73 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 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-[3-(tert-butylsulfamoyl)phenyl]-6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).