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

C58H57FN4O4S — CID 169180018

IUPACtert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCCSc1cc(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(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C58H57FN4O4S/c1-7-68-51-34-50(66-44-30-31-62(35-44)56(64)67-57(4,5)6)46-32-45(40-28-29-40)53(55(54(46)60-51)65-38(3)39-20-12-8-13-21-39)52-37(2)48(59)33-49-47(52)36-63(61-49)58(41-22-14-9-15-23-41,42-24-16-10-17-25-42)43-26-18-11-19-27-43/h8-27,32-34,36,38,40,44H,7,28-31,35H2,1-6H3/t38-,44-/m0/s1
InChIKeyDOVQQFDESRVBEL-PIFWXFIOSA-N
MW925.18 g/mol
LogP14.06
Rot. Bonds13

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

tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 169180018) has the molecular formula C58H57FN4O4S and a molecular weight of 925.18 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]quinolin-4-yl]oxypyrrolidine-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]quinolin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID169180018
Molecular FormulaC58H57FN4O4S
Molecular Weight925.18 g/mol
Exact Mass924.41
IUPAC Nametert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCCSc1cc(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(O[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C58H57FN4O4S/c1-7-68-51-34-50(66-44-30-31-62(35-44)56(64)67-57(4,5)6)46-32-45(40-28-29-40)53(55(54(46)60-51)65-38(3)39-20-12-8-13-21-39)52-37(2)48(59)33-49-47(52)36-63(61-49)58(41-22-14-9-15-23-41,42-24-16-10-17-25-42)43-26-18-11-19-27-43/h8-27,32-34,36,38,40,44H,7,28-31,35H2,1-6H3/t38-,44-/m0/s1
InChIKeyDOVQQFDESRVBEL-PIFWXFIOSA-N
XLogP14.06
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.18
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875412
tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875452
2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168953540
6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
CID 169179975
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
(3S)-3-[[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylic acid
CID 169180000
6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
CID 169180001
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169180019
(3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-[1-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-methylpropan-2-yl]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
CID 169781220
(3S)-3-[3-tert-butyl-6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-(1-phenylethoxy)quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
CID 169781223
(3S)-3-[3-tert-butyl-6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
CID 169781226
(3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-[1-(6-fluoro-5-methyl-2-trityl-3H-indazol-1-yl)-2-methylpropan-2-yl]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
CID 169782188

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]quinolin-4-yl]oxypyrrolidine-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]quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 169180018) is tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-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]quinolin-4-yl]oxypyrrolidine-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]quinolin-4-yl]oxypyrrolidine-1-carboxylate is CCSc1cc(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(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]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is DOVQQFDESRVBEL-PIFWXFIOSA-N. The full InChI is InChI=1S/C58H57FN4O4S/c1-7-68-51-34-50(66-44-30-31-62(35-44)56(64)67-57(4,5)6)46-32-45(40-28-29-40)53(55(54(46)60-51)65-38(3)39-20-12-8-13-21-39)52-37(2)48(59)33-49-47(52)36-63(61-49)58(41-22-14-9-15-23-41,42-24-16-10-17-25-42)43-26-18-11-19-27-43/h8-27,32-34,36,38,40,44H,7,28-31,35H2,1-6H3/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]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 925.18 g/mol, XLogP of 14.06, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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]quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 169180018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).