ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate

C23H20F4N4O3S — CID 145107517

About ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate

ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate (PubChem CID 145107517) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
• PubChem CID: 145107517
• Molecular Formula: C23H20F4N4O3S
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.12
• IUPAC Name: ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
• SMILES: CC.COC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
• InChI: InChI=1S/C21H14F4N4O3S.C2H6/c1-32-17(30)13-4-3-11(8-15(13)22)29-19(33)28(18(31)20(29)5-2-6-20)12-7-14(21(23,24)25)16(9-26)27-10-12;1-2/h3-4,7-8,10H,2,5-6H2,1H3;1-2H3
• InChIKey: YZDAXEZQUASHKB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
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 ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

The IUPAC name of ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate (CID 145107517) is ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate.

What is the SMILES notation for ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

The canonical SMILES for ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate is CC.COC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.

What is the InChIKey of ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

The InChIKey is YZDAXEZQUASHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3S.C2H6/c1-32-17(30)13-4-3-11(8-15(13)22)29-19(33)28(18(31)20(29)5-2-6-20)12-7-14(21(23,24)25)16(9-26)27-10-12;1-2/h3-4,7-8,10H,2,5-6H2,1H3;1-2H3.

What are the key properties of ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate has a molecular weight of 508.50 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate is sourced from PubChem (CID 145107517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).