methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

C25H24F2N2O3S — CID 143917730

About methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (PubChem CID 143917730) has the molecular formula C25H24F2N2O3S and a molecular weight of 470.54 g/mol. Its IUPAC name is methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• PubChem CID: 143917730
• Molecular Formula: C25H24F2N2O3S
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.15
• IUPAC Name: methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(COc2cc3c(cc2N(CC(F)F)Sc2ccccn2)CCC3)cc1
• InChI: InChI=1S/C25H24F2N2O3S/c1-31-25(30)18-10-8-17(9-11-18)16-32-22-14-20-6-4-5-19(20)13-21(22)29(15-23(26)27)33-24-7-2-3-12-28-24/h2-3,7-14,23H,4-6,15-16H2,1H3
• InChIKey: QVUHBRJSIHAHQX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The IUPAC name of methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (CID 143917730) is methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

What is the SMILES notation for methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The canonical SMILES for methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2cc3c(cc2N(CC(F)F)Sc2ccccn2)CCC3)cc1.

What is the InChIKey of methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The InChIKey is QVUHBRJSIHAHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O3S/c1-31-25(30)18-10-8-17(9-11-18)16-32-22-14-20-6-4-5-19(20)13-21(22)29(15-23(26)27)33-24-7-2-3-12-28-24/h2-3,7-14,23H,4-6,15-16H2,1H3.

What are the key properties of methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate has a molecular weight of 470.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 143917730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).