ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate

C26H33F2N7O5S — CID 171825055

IUPACethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(C(=O)Nc2nccc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C26H33F2N7O5S/c1-2-40-21(36)17-41(38,39)33-19-4-3-18(22(30-19)35-13-8-25(6-7-25)9-14-35)23(37)32-24-29-12-5-20(31-24)34-15-10-26(27,28)11-16-34/h3-5,12H,2,6-11,13-17H2,1H3,(H,30,33)(H,29,31,32,37)
InChIKeyGKJHRHMEPNEAAA-UHFFFAOYSA-N
MW593.66 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate

ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate (PubChem CID 171825055) has the molecular formula C26H33F2N7O5S and a molecular weight of 593.66 g/mol. Its IUPAC name is ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate
PubChem CID171825055
Molecular FormulaC26H33F2N7O5S
Molecular Weight593.66 g/mol
Exact Mass593.22
IUPAC Nameethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(C(=O)Nc2nccc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C26H33F2N7O5S/c1-2-40-21(36)17-41(38,39)33-19-4-3-18(22(30-19)35-13-8-25(6-7-25)9-14-35)23(37)32-24-29-12-5-20(31-24)34-15-10-26(27,28)11-16-34/h3-5,12H,2,6-11,13-17H2,1H3,(H,30,33)(H,29,31,32,37)
InChIKeyGKJHRHMEPNEAAA-UHFFFAOYSA-N
XLogP3.04
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate with MolForge

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Related Compounds

N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide
CID 171824862
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
CID 175946612
6-[(2-ethoxy-2-oxoethyl)sulfonylamino]pyridine-3-carboxylic acid
CID 61456601
ethyl 2-[(2-chloropyrimidin-4-yl)sulfamoyl]acetate
CID 116798767
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-6-fluoro-4-nitrobenzamide
CID 171825068
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891
ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate
CID 171824975
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170573180
4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 162616513
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
CID 176791898
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide
CID 171825069
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-fluoroimidazo[1,2-a]pyrazin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate (CID 171825055) is ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(C(=O)Nc2nccc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)n1.
What is the InChIKey of ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate?
The InChIKey is GKJHRHMEPNEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O5S/c1-2-40-21(36)17-41(38,39)33-19-4-3-18(22(30-19)35-13-8-25(6-7-25)9-14-35)23(37)32-24-29-12-5-20(31-24)34-15-10-26(27,28)11-16-34/h3-5,12H,2,6-11,13-17H2,1H3,(H,30,33)(H,29,31,32,37).
What are the key properties of ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate?
ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate has a molecular weight of 593.66 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate is sourced from PubChem (CID 171825055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).