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

C22H24F3N5O3S — CID 169104261

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H24F3N5O3S/c23-22(24,25)34(32,33)17-5-3-13(4-6-17)16-9-29(10-16)20(31)30-11-21(12-30)7-15(8-21)19-26-18(27-28-19)14-1-2-14/h3-6,14-16H,1-2,7-12H2,(H,26,27,28)
InChIKeyGPRBBNVETQCXRI-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.37
Rot. Bonds4

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone (PubChem CID 169104261) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]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-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
PubChem CID169104261
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H24F3N5O3S/c23-22(24,25)34(32,33)17-5-3-13(4-6-17)16-9-29(10-16)20(31)30-11-21(12-30)7-15(8-21)19-26-18(27-28-19)14-1-2-14/h3-6,14-16H,1-2,7-12H2,(H,26,27,28)
InChIKeyGPRBBNVETQCXRI-UHFFFAOYSA-N
XLogP3.37
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[4-(trifluoromethylsulfonyl)phenyl]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-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone (CID 169104261) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]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-[4-(trifluoromethylsulfonyl)phenyl]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-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone?
The InChIKey is GPRBBNVETQCXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c23-22(24,25)34(32,33)17-5-3-13(4-6-17)16-9-29(10-16)20(31)30-11-21(12-30)7-15(8-21)19-26-18(27-28-19)14-1-2-14/h3-6,14-16H,1-2,7-12H2,(H,26,27,28).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone has a molecular weight of 495.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).