N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide

C27H32F3N7O2S — CID 169266591

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
SMILESO=S(CCO)Nc1ccc(-n2cc(-c3cc(F)cc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H32F3N7O2S/c28-19-15-21(31-25(16-19)36-11-7-27(29,30)8-12-36)22-18-37(34-32-22)23-2-1-20(33-40(39)14-13-38)17-24(23)35-9-5-26(3-4-26)6-10-35/h1-2,15-18,33,38H,3-14H2
InChIKeyQMRVWSYJJMEPNR-UHFFFAOYSA-N
MW575.66 g/mol
LogP4.15
Rot. Bonds8

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide (PubChem CID 169266591) has the molecular formula C27H32F3N7O2S and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
PubChem CID169266591
Molecular FormulaC27H32F3N7O2S
Molecular Weight575.66 g/mol
Exact Mass575.23
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide
SMILESO=S(CCO)Nc1ccc(-n2cc(-c3cc(F)cc(N4CCC(F)(F)CC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H32F3N7O2S/c28-19-15-21(31-25(16-19)36-11-7-27(29,30)8-12-36)22-18-37(34-32-22)23-2-1-20(33-40(39)14-13-38)17-24(23)35-9-5-26(3-4-26)6-10-35/h1-2,15-18,33,38H,3-14H2
InChIKeyQMRVWSYJJMEPNR-UHFFFAOYSA-N
XLogP4.15
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide 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-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide (CID 169266591) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide is O=S(CCO)Nc1ccc(-n2cc(-c3cc(F)cc(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-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
The InChIKey is QMRVWSYJJMEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2S/c28-19-15-21(31-25(16-19)36-11-7-27(29,30)8-12-36)22-18-37(34-32-22)23-2-1-20(33-40(39)14-13-38)17-24(23)35-9-5-26(3-4-26)6-10-35/h1-2,15-18,33,38H,3-14H2.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide has a molecular weight of 575.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)-4-fluoro-2-pyridinyl]triazol-1-yl]phenyl]-2-hydroxyethanesulfinamide is sourced from PubChem (CID 169266591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).