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

C29H41N5O3S — CID 155781267

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3(C)C)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C29H41N5O3S/c1-27(2,3)32-38(36,37)22-9-6-8-21(20-22)30-26(35)23-10-11-24(34-17-7-12-28(34,4)5)31-25(23)33-18-15-29(13-14-29)16-19-33/h6,8-11,20,32H,7,12-19H2,1-5H3,(H,30,35)
InChIKeyFIVKBQACHFQTHB-UHFFFAOYSA-N
MW539.75 g/mol
LogP5.17
Rot. Bonds6

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 155781267) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID155781267
Molecular FormulaC29H41N5O3S
Molecular Weight539.75 g/mol
Exact Mass539.29
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3(C)C)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C29H41N5O3S/c1-27(2,3)32-38(36,37)22-9-6-8-21(20-22)30-26(35)23-10-11-24(34-17-7-12-28(34,4)5)31-25(23)33-18-15-29(13-14-29)16-19-33/h6,8-11,20,32H,7,12-19H2,1-5H3,(H,30,35)
InChIKeyFIVKBQACHFQTHB-UHFFFAOYSA-N
XLogP5.17
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 155781267) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3(C)C)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is FIVKBQACHFQTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3S/c1-27(2,3)32-38(36,37)22-9-6-8-21(20-22)30-26(35)23-10-11-24(34-17-7-12-28(34,4)5)31-25(23)33-18-15-29(13-14-29)16-19-33/h6,8-11,20,32H,7,12-19H2,1-5H3,(H,30,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 539.75 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155781267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).