N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C22H18F6N4O3S — CID 90165605

About N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 90165605) has the molecular formula C22H18F6N4O3S and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 90165605
• Molecular Formula: C22H18F6N4O3S
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=NC(=O)C(F)(F)F)cc(F)n2)ncc1F
• InChI: InChI=1S/C22H18F6N4O3S/c1-3-35-17-8-13(23)4-5-14(17)15-9-19(29-10-16(15)24)31-20-7-12(6-18(25)30-20)11-36(2,34)32-21(33)22(26,27)28/h4-10H,3,11H2,1-2H3,(H,29,30,31)
• InChIKey: IKCQYHXKDGXMDJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 93.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 90165605) is N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=NC(=O)C(F)(F)F)cc(F)n2)ncc1F.

What is the InChIKey of N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is IKCQYHXKDGXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O3S/c1-3-35-17-8-13(23)4-5-14(17)15-9-19(29-10-16(15)24)31-20-7-12(6-18(25)30-20)11-36(2,34)32-21(33)22(26,27)28/h4-10H,3,11H2,1-2H3,(H,29,30,31).

What are the key properties of N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 532.47 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[4-(2-ethoxy-4-fluorophenyl)-5-fluoro-2-pyridinyl]amino]-6-fluoro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90165605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).