tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate

C59H57FN4O8S — CID 170735852

IUPACtert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)c1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C59H57FN4O8S/c1-7-73(67,68)51-33-50(71-44-29-30-63(34-44)57(66)72-58(3,4)5)46-31-45(39-27-28-39)53(55(54(46)61-51)70-36-38-23-25-40(26-24-38)56(65)69-6)52-37(2)48(60)32-49-47(52)35-64(62-49)59(41-17-11-8-12-18-41,42-19-13-9-14-20-42)43-21-15-10-16-22-43/h8-26,31-33,35,39,44H,7,27-30,34,36H2,1-6H3/t44-/m0/s1
InChIKeyCBVASHVGIVDOKL-SJARJILFSA-N
MW1001.19 g/mol
LogP11.96
Rot. Bonds14

About tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 170735852) has the molecular formula C59H57FN4O8S and a molecular weight of 1001.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID170735852
Molecular FormulaC59H57FN4O8S
Molecular Weight1001.19 g/mol
Exact Mass1000.39
IUPAC Nametert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)c1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C59H57FN4O8S/c1-7-73(67,68)51-33-50(71-44-29-30-63(34-44)57(66)72-58(3,4)5)46-31-45(39-27-28-39)53(55(54(46)61-51)70-36-38-23-25-40(26-24-38)56(65)69-6)52-37(2)48(60)32-49-47(52)35-64(62-49)59(41-17-11-8-12-18-41,42-19-13-9-14-20-42)43-21-15-10-16-22-43/h8-26,31-33,35,39,44H,7,27-30,34,36H2,1-6H3/t44-/m0/s1
InChIKeyCBVASHVGIVDOKL-SJARJILFSA-N
XLogP11.96
TPSA139.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.19
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 170735852) is tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate is CCS(=O)(=O)c1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is CBVASHVGIVDOKL-SJARJILFSA-N. The full InChI is InChI=1S/C59H57FN4O8S/c1-7-73(67,68)51-33-50(71-44-29-30-63(34-44)57(66)72-58(3,4)5)46-31-45(39-27-28-39)53(55(54(46)61-51)70-36-38-23-25-40(26-24-38)56(65)69-6)52-37(2)48(60)32-49-47(52)35-64(62-49)59(41-17-11-8-12-18-41,42-19-13-9-14-20-42)43-21-15-10-16-22-43/h8-26,31-33,35,39,44H,7,27-30,34,36H2,1-6H3/t44-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 1001.19 g/mol, XLogP of 11.96, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 170735852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).