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

C27H39N5O5S — CID 155781210

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H39N5O5S/c1-25(2,3)31-38(36,37)20-7-5-6-19(16-20)28-24(35)21-8-9-22(30-26(4,17-33)18-34)29-23(21)32-14-12-27(10-11-27)13-15-32/h5-9,16,31,33-34H,10-15,17-18H2,1-4H3,(H,28,35)(H,29,30)
InChIKeyLTWVBGNXDMSCGR-UHFFFAOYSA-N
MW545.71 g/mol
LogP2.95
Rot. Bonds9

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155781210) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
PubChem CID155781210
Molecular FormulaC27H39N5O5S
Molecular Weight545.71 g/mol
Exact Mass545.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H39N5O5S/c1-25(2,3)31-38(36,37)20-7-5-6-19(16-20)28-24(35)21-8-9-22(30-26(4,17-33)18-34)29-23(21)32-14-12-27(10-11-27)13-15-32/h5-9,16,31,33-34H,10-15,17-18H2,1-4H3,(H,28,35)(H,29,30)
InChIKeyLTWVBGNXDMSCGR-UHFFFAOYSA-N
XLogP2.95
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide with MolForge

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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-[(1,3-dihydroxy-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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (CID 155781210) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-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-[(1,3-dihydroxy-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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is LTWVBGNXDMSCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-25(2,3)31-38(36,37)20-7-5-6-19(16-20)28-24(35)21-8-9-22(30-26(4,17-33)18-34)29-23(21)32-14-12-27(10-11-27)13-15-32/h5-9,16,31,33-34H,10-15,17-18H2,1-4H3,(H,28,35)(H,29,30).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).