(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H20F4N4O5S — CID 59598215

About (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 59598215) has the molecular formula C21H20F4N4O5S and a molecular weight of 516.47 g/mol. Its IUPAC name is (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 59598215
• Molecular Formula: C21H20F4N4O5S
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.11
• IUPAC Name: (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: COCCOc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1
• InChI: InChI=1S/C21H20F4N4O5S/c1-33-7-8-34-20-14(3-5-17(28-20)21(23,24)25)4-6-18(30)27-12-13-9-15(11-26)19(16(22)10-13)29-35(2,31)32/h3-6,9-10,29H,7-8,12H2,1-2H3,(H,27,30)/b6-4+
• InChIKey: HZVQLIUKZDUHSM-GQCTYLIASA-N
• XLogP: 2.84
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 59598215) is (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is COCCOc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1.

What is the InChIKey of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is HZVQLIUKZDUHSM-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20F4N4O5S/c1-33-7-8-34-20-14(3-5-17(28-20)21(23,24)25)4-6-18(30)27-12-13-9-15(11-26)19(16(22)10-13)29-35(2,31)32/h3-6,9-10,29H,7-8,12H2,1-2H3,(H,27,30)/b6-4+.

What are the key properties of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 516.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 59598215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).