tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C83H82F5N11O9 — CID 175991842

About tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 175991842) has the molecular formula C83H82F5N11O9 and a molecular weight of 1472.63 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 175991842
• Molecular Formula: C83H82F5N11O9
• Molecular Weight: 1472.63 g/mol
• Exact Mass: 1471.62
• IUPAC Name: tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C83H82F5N11O9/c1-48(2)74(78(103)97-42-60(101)37-70(97)77(102)89-69(45-100)54-34-32-52(33-35-54)61-26-18-19-27-65(61)84)98-44-68(92-94-98)53-30-28-51(29-31-53)47-106-75-72(71-50(4)66(85)39-67-63(71)43-99(93-67)82(55-20-12-9-13-21-55,56-22-14-10-15-23-56)57-24-16-11-17-25-57)64(83(86,87)88)38-62-73(75)90-79(107-46-49(3)105-8)91-76(62)95-40-59-36-58(95)41-96(59)80(104)108-81(5,6)7/h9-35,38-39,43-44,48-49,58-60,69-70,74,100-101H,36-37,40-42,45-47H2,1-8H3,(H,89,102)/t49-,58-,59-,60+,69-,70-,74-/m0/s1
• InChIKey: IWYHQGXZRDBAPY-DGXVPCGISA-N
• XLogP: 14.22
• TPSA: 224.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.63
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 175991842) is tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is IWYHQGXZRDBAPY-DGXVPCGISA-N. The full InChI is InChI=1S/C83H82F5N11O9/c1-48(2)74(78(103)97-42-60(101)37-70(97)77(102)89-69(45-100)54-34-32-52(33-35-54)61-26-18-19-27-65(61)84)98-44-68(92-94-98)53-30-28-51(29-31-53)47-106-75-72(71-50(4)66(85)39-67-63(71)43-99(93-67)82(55-20-12-9-13-21-55,56-22-14-10-15-23-56)57-24-16-11-17-25-57)64(83(86,87)88)38-62-73(75)90-79(107-46-49(3)105-8)91-76(62)95-40-59-36-58(95)41-96(59)80(104)108-81(5,6)7/h9-35,38-39,43-44,48-49,58-60,69-70,74,100-101H,36-37,40-42,45-47H2,1-8H3,(H,89,102)/t49-,58-,59-,60+,69-,70-,74-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1472.63 g/mol, XLogP of 14.22, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 175991842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).