6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide

C28H37N5O3S — CID 155781349

IUPAC6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C[C@H]4C[C@H]4C3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H37N5O3S/c1-27(2,3)31-37(35,36)22-6-4-5-21(16-22)29-26(34)23-7-8-24(33-17-19-15-20(19)18-33)30-25(23)32-13-11-28(9-10-28)12-14-32/h4-8,16,19-20,31H,9-15,17-18H2,1-3H3,(H,29,34)/t19-,20+
InChIKeyZWFFNKZRDMEPMA-BGYRXZFFSA-N
MW523.70 g/mol
LogP4.25
Rot. Bonds6

About 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide

6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide (PubChem CID 155781349) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
PubChem CID155781349
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C[C@H]4C[C@H]4C3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H37N5O3S/c1-27(2,3)31-37(35,36)22-6-4-5-21(16-22)29-26(34)23-7-8-24(33-17-19-15-20(19)18-33)30-25(23)32-13-11-28(9-10-28)12-14-32/h4-8,16,19-20,31H,9-15,17-18H2,1-3H3,(H,29,34)/t19-,20+
InChIKeyZWFFNKZRDMEPMA-BGYRXZFFSA-N
XLogP4.25
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide (CID 155781349) is 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C[C@H]4C[C@H]4C3)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ZWFFNKZRDMEPMA-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-27(2,3)31-37(35,36)22-6-4-5-21(16-22)29-26(34)23-7-8-24(33-17-19-15-20(19)18-33)30-25(23)32-13-11-28(9-10-28)12-14-32/h4-8,16,19-20,31H,9-15,17-18H2,1-3H3,(H,29,34)/t19-,20+.
What are the key properties of 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?
6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155781349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).