2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

C27H39N5O4S — CID 175921031

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cc(C(N)=O)c(N3CCC4(CC3)CC4)nc2NC(C)(C)CO)c1
InChIInChI=1S/C27H39N5O4S/c1-25(2,3)31-37(35,36)19-8-6-7-18(15-19)20-16-21(22(28)34)24(29-23(20)30-26(4,5)17-33)32-13-11-27(9-10-27)12-14-32/h6-8,15-16,31,33H,9-14,17H2,1-5H3,(H2,28,34)(H,29,30)
InChIKeyVQFLLECNTPEOMB-UHFFFAOYSA-N
MW529.71 g/mol
LogP3.49
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 175921031) 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)-5-[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)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
PubChem CID175921031
Molecular FormulaC27H39N5O4S
Molecular Weight529.71 g/mol
Exact Mass529.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cc(C(N)=O)c(N3CCC4(CC3)CC4)nc2NC(C)(C)CO)c1
InChIInChI=1S/C27H39N5O4S/c1-25(2,3)31-37(35,36)19-8-6-7-18(15-19)20-16-21(22(28)34)24(29-23(20)30-26(4,5)17-33)32-13-11-27(9-10-27)12-14-32/h6-8,15-16,31,33H,9-14,17H2,1-5H3,(H2,28,34)(H,29,30)
InChIKeyVQFLLECNTPEOMB-UHFFFAOYSA-N
XLogP3.49
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.49
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)-5-[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)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (CID 175921031) is 2-(6-azaspiro[2.5]octan-6-yl)-5-[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)-5-[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)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(-c2cc(C(N)=O)c(N3CCC4(CC3)CC4)nc2NC(C)(C)CO)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is VQFLLECNTPEOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4S/c1-25(2,3)31-37(35,36)19-8-6-7-18(15-19)20-16-21(22(28)34)24(29-23(20)30-26(4,5)17-33)32-13-11-27(9-10-27)12-14-32/h6-8,15-16,31,33H,9-14,17H2,1-5H3,(H2,28,34)(H,29,30).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-5-[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 3.49, 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)-5-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 175921031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).