2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide

C22H16F8N4O3S — CID 123257435

About 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide

2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide (PubChem CID 123257435) has the molecular formula C22H16F8N4O3S and a molecular weight of 568.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide
• PubChem CID: 123257435
• Molecular Formula: C22H16F8N4O3S
• Molecular Weight: 568.45 g/mol
• Exact Mass: 568.08
• IUPAC Name: 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide
• SMILES: COc1cc(F)ccc1-c1cc(Nc2cc(C=S(C)(=O)NC(=O)C(F)(F)F)cc(C(F)(F)F)n2)ncc1F
• InChI: InChI=1S/C22H16F8N4O3S/c1-37-16-7-12(23)3-4-13(16)14-8-18(31-9-15(14)24)33-19-6-11(5-17(32-19)21(25,26)27)10-38(2,36)34-20(35)22(28,29)30/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36)
• InChIKey: UFDHMMQWZKABIX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.45
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide (CID 123257435) is 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide is COc1cc(F)ccc1-c1cc(Nc2cc(C=S(C)(=O)NC(=O)C(F)(F)F)cc(C(F)(F)F)n2)ncc1F.

What is the InChIKey of 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide?

The InChIKey is UFDHMMQWZKABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F8N4O3S/c1-37-16-7-12(23)3-4-13(16)14-8-18(31-9-15(14)24)33-19-6-11(5-17(32-19)21(25,26)27)10-38(2,36)34-20(35)22(28,29)30/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36).

What are the key properties of 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide?

2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide has a molecular weight of 568.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide is sourced from PubChem (CID 123257435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).