[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C26H34FN5O2S — CID 166084134

IUPAC[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1cc(F)ccc1OC1C[C@@H]2CN(C(=O)N3CC4(CC(n5cnc(C(C)C)n5)C4)C3)C[C@@H]2C1
InChIInChI=1S/C26H34FN5O2S/c1-16(2)24-28-15-32(29-24)20-9-26(10-20)13-31(14-26)25(33)30-11-17-6-21(7-18(17)12-30)34-22-5-4-19(27)8-23(22)35-3/h4-5,8,15-18,20-21H,6-7,9-14H2,1-3H3/t17-,18+,21?
InChIKeyXFPVJQYKIMZPTQ-HTZLVSCSSA-N
MW499.66 g/mol
LogP4.81
Rot. Bonds5

About [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084134) has the molecular formula C26H34FN5O2S and a molecular weight of 499.66 g/mol. Its IUPAC name is [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084134
Molecular FormulaC26H34FN5O2S
Molecular Weight499.66 g/mol
Exact Mass499.24
IUPAC Name[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1cc(F)ccc1OC1C[C@@H]2CN(C(=O)N3CC4(CC(n5cnc(C(C)C)n5)C4)C3)C[C@@H]2C1
InChIInChI=1S/C26H34FN5O2S/c1-16(2)24-28-15-32(29-24)20-9-26(10-20)13-31(14-26)25(33)30-11-17-6-21(7-18(17)12-30)34-22-5-4-19(27)8-23(22)35-3/h4-5,8,15-18,20-21H,6-7,9-14H2,1-3H3/t17-,18+,21?
InChIKeyXFPVJQYKIMZPTQ-HTZLVSCSSA-N
XLogP4.81
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084134) is [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CSc1cc(F)ccc1OC1C[C@@H]2CN(C(=O)N3CC4(CC(n5cnc(C(C)C)n5)C4)C3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is XFPVJQYKIMZPTQ-HTZLVSCSSA-N. The full InChI is InChI=1S/C26H34FN5O2S/c1-16(2)24-28-15-32(29-24)20-9-26(10-20)13-31(14-26)25(33)30-11-17-6-21(7-18(17)12-30)34-22-5-4-19(27)8-23(22)35-3/h4-5,8,15-18,20-21H,6-7,9-14H2,1-3H3/t17-,18+,21?.
What are the key properties of [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 499.66 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-(4-fluoro-2-methylsulfanylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).