N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C23H20ClF5N4O4S — CID 126501472

About N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 126501472) has the molecular formula C23H20ClF5N4O4S and a molecular weight of 578.95 g/mol. Its IUPAC name is N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 126501472
• Molecular Formula: C23H20ClF5N4O4S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 578.08
• IUPAC Name: N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CS(=O)(Cc1cc(N)cc(OCCCOc2cc(F)ccc2-c2nc(Cl)ncc2F)c1)=NC(=O)C(F)(F)F
• InChI: InChI=1S/C23H20ClF5N4O4S/c1-38(35,33-21(34)23(27,28)29)12-13-7-15(30)10-16(8-13)36-5-2-6-37-19-9-14(25)3-4-17(19)20-18(26)11-31-22(24)32-20/h3-4,7-11H,2,5-6,12,30H2,1H3
• InChIKey: SQUHEWIAOKEHSZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 116.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 126501472) is N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CS(=O)(Cc1cc(N)cc(OCCCOc2cc(F)ccc2-c2nc(Cl)ncc2F)c1)=NC(=O)C(F)(F)F.

What is the InChIKey of N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is SQUHEWIAOKEHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF5N4O4S/c1-38(35,33-21(34)23(27,28)29)12-13-7-15(30)10-16(8-13)36-5-2-6-37-19-9-14(25)3-4-17(19)20-18(26)11-31-22(24)32-20/h3-4,7-11H,2,5-6,12,30H2,1H3.

What are the key properties of N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 578.95 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126501472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).