tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine

C52H53BBrF2N7O8 — CID 160802608

About tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine

tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine (PubChem CID 160802608) has the molecular formula C52H53BBrF2N7O8 and a molecular weight of 1032.75 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine
• PubChem CID: 160802608
• Molecular Formula: C52H53BBrF2N7O8
• Molecular Weight: 1032.75 g/mol
• Exact Mass: 1031.32
• IUPAC Name: tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine
• SMILES: CC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.COc1cccc(F)c1-c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.COc1cccc(F)c1B(O)O
• InChI: InChI=1S/C24H22FN3O2.C21H23BrN4O3.C7H8BFO3/c1-29-21-4-2-3-20(25)23(21)16-5-6-18-15-27-24(19(18)13-16)17-7-8-26-22(14-17)28-9-11-30-12-10-28;1-21(2,3)29-20(27)26-17-5-4-15(22)13-16(17)19(24-26)14-6-7-23-18(12-14)25-8-10-28-11-9-25;1-12-6-4-2-3-5(9)7(6)8(10)11/h2-8,13-14H,9-12,15H2,1H3;4-7,12-13H,8-11H2,1-3H3;2-4,10-11H,1H3
• InChIKey: SDGXKADLUYSKTD-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.75
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine?

The IUPAC name of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine (CID 160802608) is tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine.

What is the SMILES notation for tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine?

The canonical SMILES for tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine is CC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.COc1cccc(F)c1-c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.COc1cccc(F)c1B(O)O.

What is the InChIKey of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine?

The InChIKey is SDGXKADLUYSKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2.C21H23BrN4O3.C7H8BFO3/c1-29-21-4-2-3-20(25)23(21)16-5-6-18-15-27-24(19(18)13-16)17-7-8-26-22(14-17)28-9-11-30-12-10-28;1-21(2,3)29-20(27)26-17-5-4-15(22)13-16(17)19(24-26)14-6-7-23-18(12-14)25-8-10-28-11-9-25;1-12-6-4-2-3-5(9)7(6)8(10)11/h2-8,13-14H,9-12,15H2,1H3;4-7,12-13H,8-11H2,1-3H3;2-4,10-11H,1H3.

What are the key properties of tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine?

tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine has a molecular weight of 1032.75 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate;(2-fluoro-6-methoxyphenyl)boronic acid;4-[4-[6-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 160802608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).