tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane

C59H78BBrF2N6O12 — CID 164996177

About tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane

tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane (PubChem CID 164996177) has the molecular formula C59H78BBrF2N6O12 and a molecular weight of 1192.01 g/mol. Its IUPAC name is tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane
• PubChem CID: 164996177
• Molecular Formula: C59H78BBrF2N6O12
• Molecular Weight: 1192.01 g/mol
• Exact Mass: 1190.49
• IUPAC Name: tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane
• SMILES: C.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)c(F)c1
• InChI: InChI=1S/C29H36FN3O5.C23H32BrN3O4.C6H6BFO3.CH4/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-22(2,3)31-21(28)26-13-15(14-26)23(4,5)30-19-11-16(24)10-18-17(19)12-25-27(18)20-8-6-7-9-29-20;8-5-3-4(7(10)11)1-2-6(5)9;/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;10-12,15,20H,6-9,13-14H2,1-5H3;1-3,9-11H;1H4
• InChIKey: HOVWXDFIWWETKL-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 212.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.01
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane?

The IUPAC name of tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane (CID 164996177) is tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane.

What is the SMILES notation for tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane?

The canonical SMILES for tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane is C.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)c(F)c1.

What is the InChIKey of tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane?

The InChIKey is HOVWXDFIWWETKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5.C23H32BrN3O4.C6H6BFO3.CH4/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-22(2,3)31-21(28)26-13-15(14-26)23(4,5)30-19-11-16(24)10-18-17(19)12-25-27(18)20-8-6-7-9-29-20;8-5-3-4(7(10)11)1-2-6(5)9;/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;10-12,15,20H,6-9,13-14H2,1-5H3;1-3,9-11H;1H4.

What are the key properties of tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane?

tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane has a molecular weight of 1192.01 g/mol, XLogP of 11.64, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid;methane is sourced from PubChem (CID 164996177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).