(4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

C36H43F4N3O3S2Si — CID 167647495

About (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

(4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (PubChem CID 167647495) has the molecular formula C36H43F4N3O3S2Si and a molecular weight of 733.97 g/mol. Its IUPAC name is (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

Molecular Properties

• Compound Name: (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• PubChem CID: 167647495
• Molecular Formula: C36H43F4N3O3S2Si
• Molecular Weight: 733.97 g/mol
• Exact Mass: 733.25
• IUPAC Name: (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](CC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO[Si](C)(C)C(C)(C)C.S.S
• InChI: InChI=1S/C36H39F4N3O3Si.2H2S/c1-23-31-32(24-15-17-27(37)18-16-24)29(22-30(44)25-11-10-12-26(21-25)36(38,39)40)34(45)42(19-20-46-47(5,6)35(2,3)4)33(31)43(41-23)28-13-8-7-9-14-28;;/h7-18,21,29,32H,19-20,22H2,1-6H3;2*1H2/t29-,32+;;/m0../s1
• InChIKey: QCDHFINESDBMKC-BTORYOSNSA-N
• XLogP: 8.95
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.97
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

The IUPAC name of (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (CID 167647495) is (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

What is the SMILES notation for (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

The canonical SMILES for (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](CC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO[Si](C)(C)C(C)(C)C.S.S.

What is the InChIKey of (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

The InChIKey is QCDHFINESDBMKC-BTORYOSNSA-N. The full InChI is InChI=1S/C36H39F4N3O3Si.2H2S/c1-23-31-32(24-15-17-27(37)18-16-24)29(22-30(44)25-11-10-12-26(21-25)36(38,39)40)34(45)42(19-20-46-47(5,6)35(2,3)4)33(31)43(41-23)28-13-8-7-9-14-28;;/h7-18,21,29,32H,19-20,22H2,1-6H3;2*1H2/t29-,32+;;/m0../s1.

What are the key properties of (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?

(4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane has a molecular weight of 733.97 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is sourced from PubChem (CID 167647495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).