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

C27H37N5O4S — CID 155781297

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N5O4S/c1-25(2,3)31-37(35,36)20-6-4-5-19(17-20)28-24(34)21-7-8-22(30-27(18-33)11-12-27)29-23(21)32-15-13-26(9-10-26)14-16-32/h4-8,17,31,33H,9-16,18H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyPIJORTIERVCWJD-UHFFFAOYSA-N
MW527.69 g/mol
LogP3.73
Rot. Bonds8

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide (PubChem CID 155781297) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide
PubChem CID155781297
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N5O4S/c1-25(2,3)31-37(35,36)20-6-4-5-19(17-20)28-24(34)21-7-8-22(30-27(18-33)11-12-27)29-23(21)32-15-13-26(9-10-26)14-16-32/h4-8,17,31,33H,9-16,18H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyPIJORTIERVCWJD-UHFFFAOYSA-N
XLogP3.73
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.73
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-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide (CID 155781297) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]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-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide?
The InChIKey is PIJORTIERVCWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-25(2,3)31-37(35,36)20-6-4-5-19(17-20)28-24(34)21-7-8-22(30-27(18-33)11-12-27)29-23(21)32-15-13-26(9-10-26)14-16-32/h4-8,17,31,33H,9-16,18H2,1-3H3,(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-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[1-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 3.73, 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-(hydroxymethyl)cyclopropyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).