2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H21F4N3O3S — CID 58873497

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873497) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 58873497
• Molecular Formula: C25H21F4N3O3S
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1C#Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C25H21F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32-36(2,34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-14,16,32H,15H2,1-2H3,(H,30,33)
• InChIKey: JXMJPZCIOKHHSK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873497) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1C#Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is JXMJPZCIOKHHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32-36(2,34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-14,16,32H,15H2,1-2H3,(H,30,33).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 519.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).