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

C27H34FN5O3S — CID 169104293

IUPAC[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cc(F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CCC5)n4)C3)C1)C2
InChIInChI=1S/C27H34FN5O3S/c1-37(35,36)22-8-21(28)6-5-19(22)7-17-9-26(10-17)13-32(14-26)25(34)33-15-27(16-33)11-20(12-27)24-29-23(30-31-24)18-3-2-4-18/h5-6,8,17-18,20H,2-4,7,9-16H2,1H3,(H,29,30,31)
InChIKeyFQBWZWXFLVIPRL-UHFFFAOYSA-N
MW527.67 g/mol
LogP3.87
Rot. Bonds5

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

[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104293) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104293
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cc(F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CCC5)n4)C3)C1)C2
InChIInChI=1S/C27H34FN5O3S/c1-37(35,36)22-8-21(28)6-5-19(22)7-17-9-26(10-17)13-32(14-26)25(34)33-15-27(16-33)11-20(12-27)24-29-23(30-31-24)18-3-2-4-18/h5-6,8,17-18,20H,2-4,7,9-16H2,1H3,(H,29,30,31)
InChIKeyFQBWZWXFLVIPRL-UHFFFAOYSA-N
XLogP3.87
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104293) is [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)(=O)c1cc(F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CCC5)n4)C3)C1)C2.
What is the InChIKey of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is FQBWZWXFLVIPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-37(35,36)22-8-21(28)6-5-19(22)7-17-9-26(10-17)13-32(14-26)25(34)33-15-27(16-33)11-20(12-27)24-29-23(30-31-24)18-3-2-4-18/h5-6,8,17-18,20H,2-4,7,9-16H2,1H3,(H,29,30,31).
What are the key properties of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 527.67 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).