2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide

C27H37N5O5S — CID 155781215

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3COC[C@@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N5O5S/c1-26(2,3)31-38(35,36)19-6-4-5-18(15-19)28-25(34)20-7-8-23(29-21-16-37-17-22(21)33)30-24(20)32-13-11-27(9-10-27)12-14-32/h4-8,15,21-22,31,33H,9-14,16-17H2,1-3H3,(H,28,34)(H,29,30)/t21-,22-/m0/s1
InChIKeyFDRNEZVYGRXZJJ-VXKWHMMOSA-N
MW543.69 g/mol
LogP2.96
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide (PubChem CID 155781215) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide
PubChem CID155781215
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3COC[C@@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N5O5S/c1-26(2,3)31-38(35,36)19-6-4-5-18(15-19)28-25(34)20-7-8-23(29-21-16-37-17-22(21)33)30-24(20)32-13-11-27(9-10-27)12-14-32/h4-8,15,21-22,31,33H,9-14,16-17H2,1-3H3,(H,28,34)(H,29,30)/t21-,22-/m0/s1
InChIKeyFDRNEZVYGRXZJJ-VXKWHMMOSA-N
XLogP2.96
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-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-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide (CID 155781215) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-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-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3COC[C@@H]3O)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is FDRNEZVYGRXZJJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-26(2,3)31-38(35,36)19-6-4-5-18(15-19)28-25(34)20-7-8-23(29-21-16-37-17-22(21)33)30-24(20)32-13-11-27(9-10-27)12-14-32/h4-8,15,21-22,31,33H,9-14,16-17H2,1-3H3,(H,28,34)(H,29,30)/t21-,22-/m0/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 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-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).