N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide

C29H24F3N5O3S — CID 167444628

About N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide (PubChem CID 167444628) has the molecular formula C29H24F3N5O3S and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide
• PubChem CID: 167444628
• Molecular Formula: C29H24F3N5O3S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.16
• IUPAC Name: N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide
• SMILES: CS(C)(=O)=NC(=O)c1cc(COc2ccc(-c3nn(CC(F)(F)F)cc3-c3ccncc3)cc2)nc2ccccc12
• InChI: InChI=1S/C29H24F3N5O3S/c1-41(2,39)36-28(38)24-15-21(34-26-6-4-3-5-23(24)26)17-40-22-9-7-20(8-10-22)27-25(19-11-13-33-14-12-19)16-37(35-27)18-29(30,31)32/h3-16H,17-18H2,1-2H3
• InChIKey: XQXPZKUMBJSRMN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 99.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide?

The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide (CID 167444628) is N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide?

The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide is CS(C)(=O)=NC(=O)c1cc(COc2ccc(-c3nn(CC(F)(F)F)cc3-c3ccncc3)cc2)nc2ccccc12.

What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide?

The InChIKey is XQXPZKUMBJSRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O3S/c1-41(2,39)36-28(38)24-15-21(34-26-6-4-3-5-23(24)26)17-40-22-9-7-20(8-10-22)27-25(19-11-13-33-14-12-19)16-37(35-27)18-29(30,31)32/h3-16H,17-18H2,1-2H3.

What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide?

N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 167444628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).