2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide

C26H22F4N6O4S — CID 154932715

About 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide

2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide (PubChem CID 154932715) has the molecular formula C26H22F4N6O4S and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide
• PubChem CID: 154932715
• Molecular Formula: C26H22F4N6O4S
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.14
• IUPAC Name: 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide
• SMILES: CCc1nc2c(F)cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2c(=O)c1OCC(=O)NC
• InChI: InChI=1S/C26H22F4N6O4S/c1-5-18-20(40-12-19(37)32-4)22(38)34-11-15(9-17(27)21(34)33-18)36-24(41)35(23(39)25(36,2)3)14-7-6-13(10-31)16(8-14)26(28,29)30/h6-9,11H,5,12H2,1-4H3,(H,32,37)
• InChIKey: BGNYCMQWQGKGQR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 120.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide (CID 154932715) is 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide is CCc1nc2c(F)cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2c(=O)c1OCC(=O)NC.

What is the InChIKey of 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide?

The InChIKey is BGNYCMQWQGKGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O4S/c1-5-18-20(40-12-19(37)32-4)22(38)34-11-15(9-17(27)21(34)33-18)36-24(41)35(23(39)25(36,2)3)14-7-6-13(10-31)16(8-14)26(28,29)30/h6-9,11H,5,12H2,1-4H3,(H,32,37).

What are the key properties of 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide?

2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide has a molecular weight of 590.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 154932715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).