3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide

C26H31F2N7O3S — CID 172634280

IUPAC3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nnc(-c3cc(C)nc(N4CCC(F)(F)CC4)n3)o2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H31F2N7O3S/c1-17-15-20(31-24(30-17)35-13-9-26(27,28)10-14-35)23-33-32-22(38-23)19-4-3-18(39(36,37)29-2)16-21(19)34-11-7-25(5-6-25)8-12-34/h3-4,15-16,29H,5-14H2,1-2H3
InChIKeyLXZASKAAWIGORP-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.03
Rot. Bonds6

About 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide

3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide (PubChem CID 172634280) has the molecular formula C26H31F2N7O3S and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide
PubChem CID172634280
Molecular FormulaC26H31F2N7O3S
Molecular Weight559.64 g/mol
Exact Mass559.22
IUPAC Name3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nnc(-c3cc(C)nc(N4CCC(F)(F)CC4)n3)o2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H31F2N7O3S/c1-17-15-20(31-24(30-17)35-13-9-26(27,28)10-14-35)23-33-32-22(38-23)19-4-3-18(39(36,37)29-2)16-21(19)34-11-7-25(5-6-25)8-12-34/h3-4,15-16,29H,5-14H2,1-2H3
InChIKeyLXZASKAAWIGORP-UHFFFAOYSA-N
XLogP4.03
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide (CID 172634280) is 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2nnc(-c3cc(C)nc(N4CCC(F)(F)CC4)n3)o2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is LXZASKAAWIGORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O3S/c1-17-15-20(31-24(30-17)35-13-9-26(27,28)10-14-35)23-33-32-22(38-23)19-4-3-18(39(36,37)29-2)16-21(19)34-11-7-25(5-6-25)8-12-34/h3-4,15-16,29H,5-14H2,1-2H3.
What are the key properties of 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide?
3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 559.64 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 172634280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).