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

C28H39N5O4S — CID 155781302

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CCC[C@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H39N5O4S/c1-27(2,3)32-38(36,37)20-7-4-6-19(18-20)29-26(35)21-10-11-24(30-22-8-5-9-23(22)34)31-25(21)33-16-14-28(12-13-28)15-17-33/h4,6-7,10-11,18,22-23,32,34H,5,8-9,12-17H2,1-3H3,(H,29,35)(H,30,31)/t22-,23+/m0/s1
InChIKeyWBDQMPJXWVVDEU-XZOQPEGZSA-N
MW541.72 g/mol
LogP4.12
Rot. Bonds7

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (PubChem CID 155781302) has the molecular formula C28H39N5O4S and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
PubChem CID155781302
Molecular FormulaC28H39N5O4S
Molecular Weight541.72 g/mol
Exact Mass541.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CCC[C@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H39N5O4S/c1-27(2,3)32-38(36,37)20-7-4-6-19(18-20)29-26(35)21-10-11-24(30-22-8-5-9-23(22)34)31-25(21)33-16-14-28(12-13-28)15-17-33/h4,6-7,10-11,18,22-23,32,34H,5,8-9,12-17H2,1-3H3,(H,29,35)(H,30,31)/t22-,23+/m0/s1
InChIKeyWBDQMPJXWVVDEU-XZOQPEGZSA-N
XLogP4.12
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 54.12
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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (CID 155781302) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CCC[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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
The InChIKey is WBDQMPJXWVVDEU-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H39N5O4S/c1-27(2,3)32-38(36,37)20-7-4-6-19(18-20)29-26(35)21-10-11-24(30-22-8-5-9-23(22)34)31-25(21)33-16-14-28(12-13-28)15-17-33/h4,6-7,10-11,18,22-23,32,34H,5,8-9,12-17H2,1-3H3,(H,29,35)(H,30,31)/t22-,23+/m0/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 4.12, 7 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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).