[6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C26H32FN5O2S — CID 166083939

IUPAC[6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1cc(F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5(O)CC5)n4)C3)C1)C2
InChIInChI=1S/C26H32FN5O2S/c1-35-21-7-19(27)3-2-18(21)6-17-8-24(9-17)12-30(13-24)23(33)31-14-25(15-31)10-20(11-25)32-16-28-22(29-32)26(34)4-5-26/h2-3,7,16-17,20,34H,4-6,8-15H2,1H3
InChIKeyZHIJPUYMTOUIQH-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.83
Rot. Bonds5

About [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083939) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166083939
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name[6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1cc(F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5(O)CC5)n4)C3)C1)C2
InChIInChI=1S/C26H32FN5O2S/c1-35-21-7-19(27)3-2-18(21)6-17-8-24(9-17)12-30(13-24)23(33)31-14-25(15-31)10-20(11-25)32-16-28-22(29-32)26(34)4-5-26/h2-3,7,16-17,20,34H,4-6,8-15H2,1H3
InChIKeyZHIJPUYMTOUIQH-UHFFFAOYSA-N
XLogP3.83
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[6-(3-Butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084007
[6-[(3-Methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084060
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 166084104
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084158
[6-[(2-Fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084174
[6-[(4-Methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084209
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 166084211
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084245
2-Azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene
CID 166084253
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 166084268
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084281
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 166084310

Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083939) is [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CSc1cc(F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5(O)CC5)n4)C3)C1)C2.
What is the InChIKey of [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ZHIJPUYMTOUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-35-21-7-19(27)3-2-18(21)6-17-8-24(9-17)12-30(13-24)23(33)31-14-25(15-31)10-20(11-25)32-16-28-22(29-32)26(34)4-5-26/h2-3,7,16-17,20,34H,4-6,8-15H2,1H3.
What are the key properties of [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 497.64 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166083939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).