tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

C47H55FN6O6 — CID 176800204

About tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 176800204) has the molecular formula C47H55FN6O6 and a molecular weight of 818.99 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 176800204
• Molecular Formula: C47H55FN6O6
• Molecular Weight: 818.99 g/mol
• Exact Mass: 818.42
• IUPAC Name: tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N(C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc(O[C@@H](C)[C@H](C)O)nc23)cc1
• InChI: InChI=1S/C47H55FN6O6/c1-9-30-13-15-31(16-14-30)26-58-43-41(40-27(2)37(48)23-38-36(40)24-49-54(38)39-12-10-11-21-57-39)34(32-17-18-32)22-35-42(43)50-45(59-29(4)28(3)55)51-44(35)52(8)33-19-20-53(25-33)46(56)60-47(5,6)7/h1,13-16,22-24,28-29,32-33,39,55H,10-12,17-21,25-26H2,2-8H3/t28-,29-,33-,39?/m0/s1
• InChIKey: KSFZVHWVRAIVGH-LWFZAYRFSA-N
• XLogP: 8.82
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.99
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (CID 176800204) is tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N(C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc(O[C@@H](C)[C@H](C)O)nc23)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is KSFZVHWVRAIVGH-LWFZAYRFSA-N. The full InChI is InChI=1S/C47H55FN6O6/c1-9-30-13-15-31(16-14-30)26-58-43-41(40-27(2)37(48)23-38-36(40)24-49-54(38)39-12-10-11-21-57-39)34(32-17-18-32)22-35-42(43)50-45(59-29(4)28(3)55)51-44(35)52(8)33-19-20-53(25-33)46(56)60-47(5,6)7/h1,13-16,22-24,28-29,32-33,39,55H,10-12,17-21,25-26H2,2-8H3/t28-,29-,33-,39?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 818.99 g/mol, XLogP of 8.82, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S,3S)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176800204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).