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

C23H24F5N5O4S — CID 169104610

IUPAC[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(S(=O)(=O)C(F)(F)F)cc2F)C1)N1CC2(CC(c3nc(C4(F)CC4)n[nH]3)C2)C1
InChIInChI=1S/C23H24F5N5O4S/c24-17-5-16(38(35,36)23(26,27)28)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(25)3-4-22/h1-2,5,14-15H,3-4,6-12H2,(H,29,30,31)
InChIKeyLMLTXQWWBYZUAK-UHFFFAOYSA-N
MW561.53 g/mol
LogP3.40
Rot. Bonds6

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

[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 169104610) has the molecular formula C23H24F5N5O4S and a molecular weight of 561.53 g/mol. Its IUPAC name is [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone
PubChem CID169104610
Molecular FormulaC23H24F5N5O4S
Molecular Weight561.53 g/mol
Exact Mass561.15
IUPAC Name[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(S(=O)(=O)C(F)(F)F)cc2F)C1)N1CC2(CC(c3nc(C4(F)CC4)n[nH]3)C2)C1
InChIInChI=1S/C23H24F5N5O4S/c24-17-5-16(38(35,36)23(26,27)28)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(25)3-4-22/h1-2,5,14-15H,3-4,6-12H2,(H,29,30,31)
InChIKeyLMLTXQWWBYZUAK-UHFFFAOYSA-N
XLogP3.40
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone?
The IUPAC name of [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone (CID 169104610) is [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(S(=O)(=O)C(F)(F)F)cc2F)C1)N1CC2(CC(c3nc(C4(F)CC4)n[nH]3)C2)C1.
What is the InChIKey of [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone?
The InChIKey is LMLTXQWWBYZUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O4S/c24-17-5-16(38(35,36)23(26,27)28)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(25)3-4-22/h1-2,5,14-15H,3-4,6-12H2,(H,29,30,31).
What are the key properties of [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone?
[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 561.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 169104610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).