tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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

C82H82F4N12O9 — CID 175991779

About tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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 175991779) has the molecular formula C82H82F4N12O9 and a molecular weight of 1455.62 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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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: 175991779
• Molecular Formula: C82H82F4N12O9
• Molecular Weight: 1455.62 g/mol
• Exact Mass: 1454.63
• IUPAC Name: tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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(-c6cccnc6)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C82H82F4N12O9/c1-48(2)73(77(102)96-42-61(100)36-69(96)76(101)88-68(45-99)54-32-30-52(31-33-54)55-19-18-34-87-39-55)97-44-67(91-93-97)53-28-26-51(27-29-53)47-105-74-71(70-50(4)65(83)38-66-63(70)43-98(92-66)81(56-20-12-9-13-21-56,57-22-14-10-15-23-57)58-24-16-11-17-25-58)64(82(84,85)86)37-62-72(74)89-78(106-46-49(3)104-8)90-75(62)94-40-60-35-59(94)41-95(60)79(103)107-80(5,6)7/h9-34,37-39,43-44,48-49,59-61,68-69,73,99-100H,35-36,40-42,45-47H2,1-8H3,(H,88,101)/t49-,59-,60-,61+,68-,69-,73-/m0/s1
• InChIKey: FWWSPSNVFFWGMG-IORYJHCDSA-N
• XLogP: 13.47
• TPSA: 237.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.62
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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 175991779) is tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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(-c6cccnc6)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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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 FWWSPSNVFFWGMG-IORYJHCDSA-N. The full InChI is InChI=1S/C82H82F4N12O9/c1-48(2)73(77(102)96-42-61(100)36-69(96)76(101)88-68(45-99)54-32-30-52(31-33-54)55-19-18-34-87-39-55)97-44-67(91-93-97)53-28-26-51(27-29-53)47-105-74-71(70-50(4)65(83)38-66-63(70)43-98(92-66)81(56-20-12-9-13-21-56,57-22-14-10-15-23-57)58-24-16-11-17-25-58)64(82(84,85)86)37-62-72(74)89-78(106-46-49(3)104-8)90-75(62)94-40-60-35-59(94)41-95(60)79(103)107-80(5,6)7/h9-34,37-39,43-44,48-49,59-61,68-69,73,99-100H,35-36,40-42,45-47H2,1-8H3,(H,88,101)/t49-,59-,60-,61+,68-,69-,73-/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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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 1455.62 g/mol, XLogP of 13.47, 22 rotatable bonds, 3 hydrogen bond donors, and 18 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)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-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 175991779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).