2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

C27H39N5O4S — CID 155781186

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H39N5O4S/c1-25(2,3)31-37(35,36)20-8-6-7-19(17-20)28-24(34)21-9-10-22(30-26(4,5)18-33)29-23(21)32-15-13-27(11-12-27)14-16-32/h6-10,17,31,33H,11-16,18H2,1-5H3,(H,28,34)(H,29,30)
InChIKeyLANBPKZWGQQXCW-UHFFFAOYSA-N
MW529.71 g/mol
LogP3.97
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155781186) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
PubChem CID155781186
Molecular FormulaC27H39N5O4S
Molecular Weight529.71 g/mol
Exact Mass529.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H39N5O4S/c1-25(2,3)31-37(35,36)20-8-6-7-19(17-20)28-24(34)21-9-10-22(30-26(4,5)18-33)29-23(21)32-15-13-27(11-12-27)14-16-32/h6-10,17,31,33H,11-16,18H2,1-5H3,(H,28,34)(H,29,30)
InChIKeyLANBPKZWGQQXCW-UHFFFAOYSA-N
XLogP3.97
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.97
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-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (CID 155781186) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-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-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is LANBPKZWGQQXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4S/c1-25(2,3)31-37(35,36)20-8-6-7-19(17-20)28-24(34)21-9-10-22(30-26(4,5)18-33)29-23(21)32-15-13-27(11-12-27)14-16-32/h6-10,17,31,33H,11-16,18H2,1-5H3,(H,28,34)(H,29,30).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 3.97, 8 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-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).