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

C23H28FN5O4S — CID 169104863

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)C2)c(F)c1
InChIInChI=1S/C23H28FN5O4S/c1-34(31,32)18-5-4-15(19(24)6-18)11-33-17-9-28(10-17)22(30)29-12-23(13-29)7-16(8-23)21-25-20(26-27-21)14-2-3-14/h4-6,14,16-17H,2-3,7-13H2,1H3,(H,25,26,27)
InChIKeyUQCHNUSBXPLGFF-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.43
Rot. Bonds6

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone (PubChem CID 169104863) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone
PubChem CID169104863
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)C2)c(F)c1
InChIInChI=1S/C23H28FN5O4S/c1-34(31,32)18-5-4-15(19(24)6-18)11-33-17-9-28(10-17)22(30)29-12-23(13-29)7-16(8-23)21-25-20(26-27-21)14-2-3-14/h4-6,14,16-17H,2-3,7-13H2,1H3,(H,25,26,27)
InChIKeyUQCHNUSBXPLGFF-UHFFFAOYSA-N
XLogP2.43
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone (CID 169104863) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone is CS(=O)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)C2)c(F)c1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
The InChIKey is UQCHNUSBXPLGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-34(31,32)18-5-4-15(19(24)6-18)11-33-17-9-28(10-17)22(30)29-12-23(13-29)7-16(8-23)21-25-20(26-27-21)14-2-3-14/h4-6,14,16-17H,2-3,7-13H2,1H3,(H,25,26,27).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 489.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 169104863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).