methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate

C29H33F2N7O4S — CID 169238710

IUPACmethyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)nc(N4CC5C(C4)C5(F)F)n3)cn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C29H33F2N7O4S/c1-18-11-23(34-27(33-18)37-15-21-22(16-37)29(21,30)31)19-13-32-38(14-19)24-4-3-20(35-43(40,41)17-26(39)42-2)12-25(24)36-9-7-28(5-6-28)8-10-36/h3-4,11-14,21-22,35H,5-10,15-17H2,1-2H3
InChIKeyXUOMPZQPEYWMHG-UHFFFAOYSA-N
MW613.69 g/mol
LogP3.63
Rot. Bonds8

About methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate

methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate (PubChem CID 169238710) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate
PubChem CID169238710
Molecular FormulaC29H33F2N7O4S
Molecular Weight613.69 g/mol
Exact Mass613.23
IUPAC Namemethyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)nc(N4CC5C(C4)C5(F)F)n3)cn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C29H33F2N7O4S/c1-18-11-23(34-27(33-18)37-15-21-22(16-37)29(21,30)31)19-13-32-38(14-19)24-4-3-20(35-43(40,41)17-26(39)42-2)12-25(24)36-9-7-28(5-6-28)8-10-36/h3-4,11-14,21-22,35H,5-10,15-17H2,1-2H3
InChIKeyXUOMPZQPEYWMHG-UHFFFAOYSA-N
XLogP3.63
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate with MolForge

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Related Compounds

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide
CID 172634286
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]ethanesulfonamide
CID 169266622
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169266469
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 176849377
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
CID 176849382
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[2-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2-hydroxyethanesulfonamide
CID 172634309
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169238662
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methylpyrimidin-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169266229
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
CID 172634249
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 169266653
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide
CID 163979834
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-methyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
CID 172634259

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate (CID 169238710) is methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)nc(N4CC5C(C4)C5(F)F)n3)cn2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate?
The InChIKey is XUOMPZQPEYWMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-18-11-23(34-27(33-18)37-15-21-22(16-37)29(21,30)31)19-13-32-38(14-19)24-4-3-20(35-43(40,41)17-26(39)42-2)12-25(24)36-9-7-28(5-6-28)8-10-36/h3-4,11-14,21-22,35H,5-10,15-17H2,1-2H3.
What are the key properties of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate?
methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate has a molecular weight of 613.69 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-6-methylpyrimidin-4-yl]pyrazol-1-yl]phenyl]sulfamoyl]acetate is sourced from PubChem (CID 169238710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).