2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane

C24H29F3N2O3S — CID 170763242

About 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane

2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane (PubChem CID 170763242) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane.

Molecular Properties

• Compound Name: 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane
• PubChem CID: 170763242
• Molecular Formula: C24H29F3N2O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.19
• IUPAC Name: 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane
• SMILES: CC.Cc1cc(OCC(=O)N(C)C)cc(=O)n1Cc1ccc(C#CC2CC2(F)F)c(F)c1.S
• InChI: InChI=1S/C22H21F3N2O3.C2H6.H2S/c1-14-8-18(30-13-21(29)26(2)3)10-20(28)27(14)12-15-4-5-16(19(23)9-15)6-7-17-11-22(17,24)25;1-2;/h4-5,8-10,17H,11-13H2,1-3H3;1-2H3;1H2
• InChIKey: YEZQYYXKQOSCAI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
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-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane?

The IUPAC name of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane (CID 170763242) is 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane.

What is the SMILES notation for 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane?

The canonical SMILES for 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane is CC.Cc1cc(OCC(=O)N(C)C)cc(=O)n1Cc1ccc(C#CC2CC2(F)F)c(F)c1.S.

What is the InChIKey of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane?

The InChIKey is YEZQYYXKQOSCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3.C2H6.H2S/c1-14-8-18(30-13-21(29)26(2)3)10-20(28)27(14)12-15-4-5-16(19(23)9-15)6-7-17-11-22(17,24)25;1-2;/h4-5,8-10,17H,11-13H2,1-3H3;1-2H3;1H2.

What are the key properties of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane?

2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane has a molecular weight of 482.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide;ethane;sulfane is sourced from PubChem (CID 170763242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).