tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate

C42H56ClF3N4O8SSi — CID 59373795

About tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate

tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate (PubChem CID 59373795) has the molecular formula C42H56ClF3N4O8SSi and a molecular weight of 897.53 g/mol. Its IUPAC name is tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
• PubChem CID: 59373795
• Molecular Formula: C42H56ClF3N4O8SSi
• Molecular Weight: 897.53 g/mol
• Exact Mass: 896.32
• IUPAC Name: tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
• SMILES: CC[Si](CC)(CC)O[C@@H](CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C42H56ClF3N4O8SSi/c1-11-60(12-2,13-3)58-36(30-19-22-33(43)35(25-30)50(59(10,53)54)39(52)57-41(7,8)9)28-48(27-29-17-15-14-16-18-29)23-24-55-31-20-21-32-34(26-31)49(38(51)56-40(4,5)6)47-37(32)42(44,45)46/h14-22,25-26,36H,11-13,23-24,27-28H2,1-10H3/t36-/m0/s1
• InChIKey: JWDPCWFCQSVSMZ-BHVANESWSA-N
• XLogP: 10.84
• TPSA: 129.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.53
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate (CID 59373795) is tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate is CC[Si](CC)(CC)O[C@@H](CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c1.

What is the InChIKey of tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?

The InChIKey is JWDPCWFCQSVSMZ-BHVANESWSA-N. The full InChI is InChI=1S/C42H56ClF3N4O8SSi/c1-11-60(12-2,13-3)58-36(30-19-22-33(43)35(25-30)50(59(10,53)54)39(52)57-41(7,8)9)28-48(27-29-17-15-14-16-18-29)23-24-55-31-20-21-32-34(26-31)49(38(51)56-40(4,5)6)47-37(32)42(44,45)46/h14-22,25-26,36H,11-13,23-24,27-28H2,1-10H3/t36-/m0/s1.

What are the key properties of tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?

tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate has a molecular weight of 897.53 g/mol, XLogP of 10.84, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate is sourced from PubChem (CID 59373795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).