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

C42H57ClF2N4O9SSi — CID 59370784

IUPACtert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(difluoromethoxy)indazole-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H](CN(CCOc1ccc2c(OC(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
InChIInChI=1S/C42H57ClF2N4O9SSi/c1-11-60(12-2,13-3)58-36(30-19-22-33(43)35(25-30)49(59(10,52)53)40(51)57-42(7,8)9)28-47(27-29-17-15-14-16-18-29)23-24-54-31-20-21-32-34(26-31)48(39(50)56-41(4,5)6)46-37(32)55-38(44)45/h14-22,25-26,36,38H,11-13,23-24,27-28H2,1-10H3/t36-/m0/s1
InChIKeyJJRFMFWLLATBPF-BHVANESWSA-N
MW895.54 g/mol
LogP10.42
Rot. Bonds18

About tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(difluoromethoxy)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-(difluoromethoxy)indazole-1-carboxylate (PubChem CID 59370784) has the molecular formula C42H57ClF2N4O9SSi and a molecular weight of 895.54 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-(difluoromethoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(difluoromethoxy)indazole-1-carboxylate
PubChem CID59370784
Molecular FormulaC42H57ClF2N4O9SSi
Molecular Weight895.54 g/mol
Exact Mass894.33
IUPAC Nametert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(difluoromethoxy)indazole-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H](CN(CCOc1ccc2c(OC(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
InChIInChI=1S/C42H57ClF2N4O9SSi/c1-11-60(12-2,13-3)58-36(30-19-22-33(43)35(25-30)49(59(10,52)53)40(51)57-42(7,8)9)28-47(27-29-17-15-14-16-18-29)23-24-54-31-20-21-32-34(26-31)48(39(50)56-41(4,5)6)46-37(32)55-38(44)45/h14-22,25-26,36,38H,11-13,23-24,27-28H2,1-10H3/t36-/m0/s1
InChIKeyJJRFMFWLLATBPF-BHVANESWSA-N
XLogP10.42
TPSA138.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.54
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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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-(difluoromethoxy)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-(difluoromethoxy)indazole-1-carboxylate (CID 59370784) is tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)indazole-1-carboxylate is CC[Si](CC)(CC)O[C@@H](CN(CCOc1ccc2c(OC(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-(difluoromethoxy)indazole-1-carboxylate?
The InChIKey is JJRFMFWLLATBPF-BHVANESWSA-N. The full InChI is InChI=1S/C42H57ClF2N4O9SSi/c1-11-60(12-2,13-3)58-36(30-19-22-33(43)35(25-30)49(59(10,52)53)40(51)57-42(7,8)9)28-47(27-29-17-15-14-16-18-29)23-24-54-31-20-21-32-34(26-31)48(39(50)56-41(4,5)6)46-37(32)55-38(44)45/h14-22,25-26,36,38H,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-(difluoromethoxy)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-(difluoromethoxy)indazole-1-carboxylate has a molecular weight of 895.54 g/mol, XLogP of 10.42, 18 rotatable bonds, 0 hydrogen bond donors, and 12 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-(difluoromethoxy)indazole-1-carboxylate is sourced from PubChem (CID 59370784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).