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

C27H35F2N5O3S — CID 155781226

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCC(F)(F)C3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H35F2N5O3S/c1-25(2,3)32-38(36,37)20-6-4-5-19(17-20)30-24(35)21-7-8-22(34-16-13-27(28,29)18-34)31-23(21)33-14-11-26(9-10-26)12-15-33/h4-8,17,32H,9-16,18H2,1-3H3,(H,30,35)
InChIKeyWFMJFPICQRAZGZ-UHFFFAOYSA-N
MW547.67 g/mol
LogP4.64
Rot. Bonds6

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 155781226) has the molecular formula C27H35F2N5O3S and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID155781226
Molecular FormulaC27H35F2N5O3S
Molecular Weight547.67 g/mol
Exact Mass547.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCC(F)(F)C3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H35F2N5O3S/c1-25(2,3)32-38(36,37)20-6-4-5-19(17-20)30-24(35)21-7-8-22(34-16-13-27(28,29)18-34)31-23(21)33-14-11-26(9-10-26)12-15-33/h4-8,17,32H,9-16,18H2,1-3H3,(H,30,35)
InChIKeyWFMJFPICQRAZGZ-UHFFFAOYSA-N
XLogP4.64
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.64
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-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide (CID 155781226) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCC(F)(F)C3)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is WFMJFPICQRAZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O3S/c1-25(2,3)32-38(36,37)20-6-4-5-19(17-20)30-24(35)21-7-8-22(34-16-13-27(28,29)18-34)31-23(21)33-14-11-26(9-10-26)12-15-33/h4-8,17,32H,9-16,18H2,1-3H3,(H,30,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 547.67 g/mol, XLogP of 4.64, 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-(3,3-difluoropyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155781226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).