2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone

C21H26FN5O2S — CID 159848745

About 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone

2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 159848745) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
• PubChem CID: 159848745
• Molecular Formula: C21H26FN5O2S
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.18
• IUPAC Name: 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
• SMILES: C=S1(=O)N(C)C(N)=N[C@](C)(c2cc(CC(=O)c3cn(C)nc3C)ccc2F)C12CC2
• InChI: InChI=1S/C21H26FN5O2S/c1-13-15(12-26(3)25-13)18(28)11-14-6-7-17(22)16(10-14)20(2)21(8-9-21)30(5,29)27(4)19(23)24-20/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,23,24)/t20-,30?/m1/s1
• InChIKey: LOACYDZSLMLRHT-UEWHNOOISA-N
• XLogP: 1.93
• TPSA: 93.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?

The IUPAC name of 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone (CID 159848745) is 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone.

What is the SMILES notation for 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?

The canonical SMILES for 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone is C=S1(=O)N(C)C(N)=N[C@](C)(c2cc(CC(=O)c3cn(C)nc3C)ccc2F)C12CC2.

What is the InChIKey of 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?

The InChIKey is LOACYDZSLMLRHT-UEWHNOOISA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-13-15(12-26(3)25-13)18(28)11-14-6-7-17(22)16(10-14)20(2)21(8-9-21)30(5,29)27(4)19(23)24-20/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,23,24)/t20-,30?/m1/s1.

What are the key properties of 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?

2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 431.54 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 159848745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).