tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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

C64H67F5IN11O9 — CID 170955326

About tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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-2-iodo-5-methylindazol-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 170955326) has the molecular formula C64H67F5IN11O9 and a molecular weight of 1356.20 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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-2-iodo-5-methylindazol-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: 170955326
• Molecular Formula: C64H67F5IN11O9
• Molecular Weight: 1356.20 g/mol
• Exact Mass: 1355.41
• IUPAC Name: tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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(I)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/C64H67F5IN11O9/c1-33(2)56(60(85)79-27-42(83)22-52(79)59(84)71-51(30-82)39-19-17-37(18-20-39)43-11-9-10-12-47(43)65)80-29-50(74-76-80)38-15-13-36(14-16-38)32-88-57-54(53-35(4)48(66)24-49-45(53)28-81(70)75-49)46(64(67,68)69)23-44-55(57)72-61(89-31-34(3)87-8)73-58(44)77-25-41-21-40(77)26-78(41)62(86)90-63(5,6)7/h9-20,23-24,28-29,33-34,40-42,51-52,56,82-83H,21-22,25-27,30-32H2,1-8H3,(H,71,84)/t34-,40-,41-,42+,51-,52-,56-/m0/s1
• InChIKey: DIVRUGFGDOFFQG-RMYRUFIFSA-N
• XLogP: 10.57
• TPSA: 224.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.20
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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-2-iodo-5-methylindazol-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 170955326) is tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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-2-iodo-5-methylindazol-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-2-iodo-5-methylindazol-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(I)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-2-iodo-5-methylindazol-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 DIVRUGFGDOFFQG-RMYRUFIFSA-N. The full InChI is InChI=1S/C64H67F5IN11O9/c1-33(2)56(60(85)79-27-42(83)22-52(79)59(84)71-51(30-82)39-19-17-37(18-20-39)43-11-9-10-12-47(43)65)80-29-50(74-76-80)38-15-13-36(14-16-38)32-88-57-54(53-35(4)48(66)24-49-45(53)28-81(70)75-49)46(64(67,68)69)23-44-55(57)72-61(89-31-34(3)87-8)73-58(44)77-25-41-21-40(77)26-78(41)62(86)90-63(5,6)7/h9-20,23-24,28-29,33-34,40-42,51-52,56,82-83H,21-22,25-27,30-32H2,1-8H3,(H,71,84)/t34-,40-,41-,42+,51-,52-,56-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-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-2-iodo-5-methylindazol-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 1356.20 g/mol, XLogP of 10.57, 18 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-2-iodo-5-methylindazol-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 170955326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).