[3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H26F4N6O4S — CID 169104365

IUPAC[3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILES[H]N=S(=O)(c1ccc(COC2CN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)C2)c(F)c1)C(F)(F)F
InChIInChI=1S/C23H26F4N6O4S/c24-17-5-16(38(28,36)23(25,26)27)2-1-13(17)10-37-15-8-32(9-15)20(34)33-11-21(12-33)6-14(7-21)18-29-19(31-30-18)22(35)3-4-22/h1-2,5,14-15,28,35H,3-4,6-12H2,(H,29,30,31)
InChIKeyHWWSGFTVAUZXCD-UHFFFAOYSA-N
MW558.56 g/mol
LogP3.05
Rot. Bonds6

About [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104365) has the molecular formula C23H26F4N6O4S and a molecular weight of 558.56 g/mol. Its IUPAC name is [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104365
Molecular FormulaC23H26F4N6O4S
Molecular Weight558.56 g/mol
Exact Mass558.17
IUPAC Name[3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILES[H]N=S(=O)(c1ccc(COC2CN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)C2)c(F)c1)C(F)(F)F
InChIInChI=1S/C23H26F4N6O4S/c24-17-5-16(38(28,36)23(25,26)27)2-1-13(17)10-37-15-8-32(9-15)20(34)33-11-21(12-33)6-14(7-21)18-29-19(31-30-18)22(35)3-4-22/h1-2,5,14-15,28,35H,3-4,6-12H2,(H,29,30,31)
InChIKeyHWWSGFTVAUZXCD-UHFFFAOYSA-N
XLogP3.05
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104365) is [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is [H]N=S(=O)(c1ccc(COC2CN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)C2)c(F)c1)C(F)(F)F.
What is the InChIKey of [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is HWWSGFTVAUZXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O4S/c24-17-5-16(38(28,36)23(25,26)27)2-1-13(17)10-37-15-8-32(9-15)20(34)33-11-21(12-33)6-14(7-21)18-29-19(31-30-18)22(35)3-4-22/h1-2,5,14-15,28,35H,3-4,6-12H2,(H,29,30,31).
What are the key properties of [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 558.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).