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

C25H18F5N3O4S — CID 90339523

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

N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 90339523) has the molecular formula C25H18F5N3O4S and a molecular weight of 551.49 g/mol. Its IUPAC name is N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 90339523
• Molecular Formula: C25H18F5N3O4S
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2Oc2ccc(F)cc2)c(F)cc1NS(C)(=O)=O
• InChI: InChI=1S/C25H18F5N3O4S/c1-3-15-12-17(20(27)13-21(15)33-38(2,35)36)14-31-23(34)11-5-16-4-10-22(25(28,29)30)32-24(16)37-19-8-6-18(26)7-9-19/h1,4-13,33H,14H2,2H3,(H,31,34)
• InChIKey: XVPMJHCODFMINZ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	4.85
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 N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 90339523) is N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2Oc2ccc(F)cc2)c(F)cc1NS(C)(=O)=O.

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

The InChIKey is XVPMJHCODFMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N3O4S/c1-3-15-12-17(20(27)13-21(15)33-38(2,35)36)14-31-23(34)11-5-16-4-10-22(25(28,29)30)32-24(16)37-19-8-6-18(26)7-9-19/h1,4-13,33H,14H2,2H3,(H,31,34).

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

N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 551.49 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 90339523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).