tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C73H86FN13O10S — CID 164875385

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875385) has the molecular formula C73H86FN13O10S and a molecular weight of 1356.64 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875385
• Molecular Formula: C73H86FN13O10S
• Molecular Weight: 1356.64 g/mol
• Exact Mass: 1355.63
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6c5cnn6C5CCCCO5)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7C(=O)OC(C)(C)C)nc(OC6CCN(C7COC7)CC6)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C73H86FN13O10S/c1-40(2)65(70(91)85-33-51(89)27-60(85)69(90)77-58(35-88)46-17-19-47(20-18-46)67-42(4)75-39-98-67)86-34-57(80-81-86)45-13-11-43(12-14-45)36-95-66-63(62-41(3)56(74)29-59-55(62)30-76-87(59)61-10-8-9-25-94-61)53(44-15-16-44)28-54-64(66)78-71(96-52-21-23-82(24-22-52)50-37-93-38-50)79-68(54)83-31-49-26-48(83)32-84(49)72(92)97-73(5,6)7/h11-14,17-20,28-30,34,39-40,44,48-52,58,60-61,65,88-89H,8-10,15-16,21-27,31-33,35-38H2,1-7H3,(H,77,90)/t48-,49-,51+,58-,60-,61?,65-/m0/s1
• InChIKey: FWBRCTOGXRJYNI-KYYMTUDVSA-N
• XLogP: 10.39
• TPSA: 250.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.64
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875385) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6c5cnn6C5CCCCO5)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7C(=O)OC(C)(C)C)nc(OC6CCN(C7COC7)CC6)nc45)cc3)nn2)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FWBRCTOGXRJYNI-KYYMTUDVSA-N. The full InChI is InChI=1S/C73H86FN13O10S/c1-40(2)65(70(91)85-33-51(89)27-60(85)69(90)77-58(35-88)46-17-19-47(20-18-46)67-42(4)75-39-98-67)86-34-57(80-81-86)45-13-11-43(12-14-45)36-95-66-63(62-41(3)56(74)29-59-55(62)30-76-87(59)61-10-8-9-25-94-61)53(44-15-16-44)28-54-64(66)78-71(96-52-21-23-82(24-22-52)50-37-93-38-50)79-68(54)83-31-49-26-48(83)32-84(49)72(92)97-73(5,6)7/h11-14,17-20,28-30,34,39-40,44,48-52,58,60-61,65,88-89H,8-10,15-16,21-27,31-33,35-38H2,1-7H3,(H,77,90)/t48-,49-,51+,58-,60-,61?,65-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1356.64 g/mol, XLogP of 10.39, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).