tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

C58H59FN6O3S — CID 169179991

IUPACtert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
SMILESCCSc1nc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C58H59FN6O3S/c1-8-69-55-60-52-46(54(61-55)63(7)44-31-32-64(35-44)56(66)68-57(4,5)6)33-45(40-29-30-40)51(53(52)67-38(3)39-21-13-9-14-22-39)50-37(2)48(59)34-49-47(50)36-65(62-49)58(41-23-15-10-16-24-41,42-25-17-11-18-26-42)43-27-19-12-20-28-43/h9-28,33-34,36,38,40,44H,8,29-32,35H2,1-7H3/t38-,44-/m0/s1
InChIKeyGYHGTZUXEWDCAR-PIFWXFIOSA-N
MW939.21 g/mol
LogP13.51
Rot. Bonds13

About tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 169179991) has the molecular formula C58H59FN6O3S and a molecular weight of 939.21 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID169179991
Molecular FormulaC58H59FN6O3S
Molecular Weight939.21 g/mol
Exact Mass938.44
IUPAC Nametert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
SMILESCCSc1nc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C58H59FN6O3S/c1-8-69-55-60-52-46(54(61-55)63(7)44-31-32-64(35-44)56(66)68-57(4,5)6)33-45(40-29-30-40)51(53(52)67-38(3)39-21-13-9-14-22-39)50-37(2)48(59)34-49-47(50)36-65(62-49)58(41-23-15-10-16-24-41,42-25-17-11-18-26-42)43-27-19-12-20-28-43/h9-28,33-34,36,38,40,44H,8,29-32,35H2,1-7H3/t38-,44-/m0/s1
InChIKeyGYHGTZUXEWDCAR-PIFWXFIOSA-N
XLogP13.51
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.21
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (CID 169179991) is tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is CCSc1nc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O[C@@H](C)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is GYHGTZUXEWDCAR-PIFWXFIOSA-N. The full InChI is InChI=1S/C58H59FN6O3S/c1-8-69-55-60-52-46(54(61-55)63(7)44-31-32-64(35-44)56(66)68-57(4,5)6)33-45(40-29-30-40)51(53(52)67-38(3)39-21-13-9-14-22-39)50-37(2)48(59)34-49-47(50)36-65(62-49)58(41-23-15-10-16-24-41,42-25-17-11-18-26-42)43-27-19-12-20-28-43/h9-28,33-34,36,38,40,44H,8,29-32,35H2,1-7H3/t38-,44-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 939.21 g/mol, XLogP of 13.51, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169179991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).