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

C27H34F2N8O2S — CID 169266622

IUPACN-[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
SMILESCCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)nc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H34F2N8O2S/c1-3-40(38,39)33-20-4-5-23(24(17-20)35-12-8-26(6-7-26)9-13-35)37-18-22(32-34-37)21-16-19(2)30-25(31-21)36-14-10-27(28,29)11-15-36/h4-5,16-18,33H,3,6-15H2,1-2H3
InChIKeyUNLOUKMPURTMNT-UHFFFAOYSA-N
MW572.69 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 169266622) has the molecular formula C27H34F2N8O2S and a molecular weight of 572.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169266622
Molecular FormulaC27H34F2N8O2S
Molecular Weight572.69 g/mol
Exact Mass572.25
IUPAC NameN-[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
SMILESCCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)nc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H34F2N8O2S/c1-3-40(38,39)33-20-4-5-23(24(17-20)35-12-8-26(6-7-26)9-13-35)37-18-22(32-34-37)21-16-19(2)30-25(31-21)36-14-10-27(28,29)11-15-36/h4-5,16-18,33H,3,6-15H2,1-2H3
InChIKeyUNLOUKMPURTMNT-UHFFFAOYSA-N
XLogP4.41
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)nc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 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?
The InChIKey is UNLOUKMPURTMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O2S/c1-3-40(38,39)33-20-4-5-23(24(17-20)35-12-8-26(6-7-26)9-13-35)37-18-22(32-34-37)21-16-19(2)30-25(31-21)36-14-10-27(28,29)11-15-36/h4-5,16-18,33H,3,6-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 572.69 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169266622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).