6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole

C40H58ClF3N4O10SSi — CID 91472005

About 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole

6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole (PubChem CID 91472005) has the molecular formula C40H58ClF3N4O10SSi and a molecular weight of 907.52 g/mol. Its IUPAC name is 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole.

Molecular Properties

• Compound Name: 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole
• PubChem CID: 91472005
• Molecular Formula: C40H58ClF3N4O10SSi
• Molecular Weight: 907.52 g/mol
• Exact Mass: 906.33
• IUPAC Name: 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole
• SMILES: CC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)C(=O)OC(C)(C)C)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c1
• InChI: InChI=1S/C40H58ClF3N4O10SSi/c1-13-60(14-2,15-3)58-32(26-16-19-29(41)31(22-26)47(59(52)53)25-33(49)55-37(4,5)6)24-46(35(50)56-38(7,8)9)20-21-54-27-17-18-28-30(23-27)48(36(51)57-39(10,11)12)45-34(28)40(42,43)44/h16-19,22-23,32H,13-15,20-21,24-25H2,1-12H3,(H,52,53)
• InChIKey: FKDSZAQQOSNCSK-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 158.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.52
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole?

The IUPAC name of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole (CID 91472005) is 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole.

What is the SMILES notation for 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole?

The canonical SMILES for 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole is CC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)C(=O)OC(C)(C)C)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c1.

What is the InChIKey of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole?

The InChIKey is FKDSZAQQOSNCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58ClF3N4O10SSi/c1-13-60(14-2,15-3)58-32(26-16-19-29(41)31(22-26)47(59(52)53)25-33(49)55-37(4,5)6)24-46(35(50)56-38(7,8)9)20-21-54-27-17-18-28-30(23-27)48(36(51)57-39(10,11)12)45-34(28)40(42,43)44/h16-19,22-23,32H,13-15,20-21,24-25H2,1-12H3,(H,52,53).

What are the key properties of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole?

6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole has a molecular weight of 907.52 g/mol, XLogP of 10.16, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole is sourced from PubChem (CID 91472005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).