(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H16F7N3O4S — CID 87573315

About (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 87573315) has the molecular formula C21H16F7N3O4S and a molecular weight of 539.43 g/mol. Its IUPAC name is (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 87573315
• Molecular Formula: C21H16F7N3O4S
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.07
• IUPAC Name: (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2OCC(F)(F)F)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C21H16F7N3O4S/c1-3-13-8-12(9-15(22)18(13)31-36(2,33)34)10-29-17(32)7-5-14-4-6-16(21(26,27)28)30-19(14)35-11-20(23,24)25/h1,4-9,31H,10-11H2,2H3,(H,29,32)/b7-5-
• InChIKey: SVFUPNVAMXKJLL-ALCCZGGFSA-N
• XLogP: 3.86
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 87573315) is (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2OCC(F)(F)F)cc(F)c1NS(C)(=O)=O.

What is the InChIKey of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is SVFUPNVAMXKJLL-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H16F7N3O4S/c1-3-13-8-12(9-15(22)18(13)31-36(2,33)34)10-29-17(32)7-5-14-4-6-16(21(26,27)28)30-19(14)35-11-20(23,24)25/h1,4-9,31H,10-11H2,2H3,(H,29,32)/b7-5-.

What are the key properties of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 539.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 87573315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).