tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C61H70FN11O9 — CID 171604293

About tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171604293) has the molecular formula C61H70FN11O9 and a molecular weight of 1120.30 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171604293
• Molecular Formula: C61H70FN11O9
• Molecular Weight: 1120.30 g/mol
• Exact Mass: 1119.53
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCc1ccncc1Oc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)OC)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C61H70FN11O9/c1-9-36-19-20-63-27-49(36)81-59-65-53-43(56(66-59)69-28-40-22-39(69)29-70(40)60(77)82-61(5,6)7)24-42(37-17-18-37)52(51-34(4)45(62)25-47-44(51)26-64-73(47)50-12-10-11-21-79-50)55(53)80-32-35-13-15-38(16-14-35)46-31-72(68-67-46)54(33(2)3)57(75)71-30-41(74)23-48(71)58(76)78-8/h13-16,19-20,24-27,31,33,37,39-41,48,50,54,74H,9-12,17-18,21-23,28-30,32H2,1-8H3/t39-,40-,41+,48-,50?,54-/m0/s1
• InChIKey: FCKIVXWXGKGGBS-PYLXVYHQSA-N
• XLogP: 9.79
• TPSA: 214.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.30
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171604293) is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCc1ccncc1Oc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)OC)C(C)C)nn4)cc3)c2n1.

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

The InChIKey is FCKIVXWXGKGGBS-PYLXVYHQSA-N. The full InChI is InChI=1S/C61H70FN11O9/c1-9-36-19-20-63-27-49(36)81-59-65-53-43(56(66-59)69-28-40-22-39(69)29-70(40)60(77)82-61(5,6)7)24-42(37-17-18-37)52(51-34(4)45(62)25-47-44(51)26-64-73(47)50-12-10-11-21-79-50)55(53)80-32-35-13-15-38(16-14-35)46-31-72(68-67-46)54(33(2)3)57(75)71-30-41(74)23-48(71)58(76)78-8/h13-16,19-20,24-27,31,33,37,39-41,48,50,54,74H,9-12,17-18,21-23,28-30,32H2,1-8H3/t39-,40-,41+,48-,50?,54-/m0/s1.

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

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1120.30 g/mol, XLogP of 9.79, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171604293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).