tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole

C52H54BBrCl2F2N12O7 — CID 160913393

About tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole

tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole (PubChem CID 160913393) has the molecular formula C52H54BBrCl2F2N12O7 and a molecular weight of 1158.70 g/mol. Its IUPAC name is tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
• PubChem CID: 160913393
• Molecular Formula: C52H54BBrCl2F2N12O7
• Molecular Weight: 1158.70 g/mol
• Exact Mass: 1156.29
• IUPAC Name: tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
• SMILES: CC(C)(C)OC(=O)N1CCCC(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1.Fc1ncc(Cl)cc1-c1ccc2[nH]nc(-c3cncc(OC4CCCNC4)n3)c2c1.OB(O)c1cc(Cl)cnc1F
• InChI: InChI=1S/C26H32BrN5O4.C21H18ClFN6O.C5H4BClFNO2/c1-26(2,3)36-25(33)31-11-6-7-18(16-31)35-22-15-28-14-20(29-22)24-19-13-17(27)9-10-21(19)32(30-24)23-8-4-5-12-34-23;22-13-7-15(21(23)26-8-13)12-3-4-17-16(6-12)20(29-28-17)18-10-25-11-19(27-18)30-14-2-1-5-24-9-14;7-3-1-4(6(10)11)5(8)9-2-3/h9-10,13-15,18,23H,4-8,11-12,16H2,1-3H3;3-4,6-8,10-11,14,24H,1-2,5,9H2,(H,28,29);1-2,10-11H
• InChIKey: SRBYCYIJYOBGOW-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 233.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.70
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole?

The IUPAC name of tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole (CID 160913393) is tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole.

What is the SMILES notation for tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole?

The canonical SMILES for tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole is CC(C)(C)OC(=O)N1CCCC(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1.Fc1ncc(Cl)cc1-c1ccc2[nH]nc(-c3cncc(OC4CCCNC4)n3)c2c1.OB(O)c1cc(Cl)cnc1F.

What is the InChIKey of tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole?

The InChIKey is SRBYCYIJYOBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4.C21H18ClFN6O.C5H4BClFNO2/c1-26(2,3)36-25(33)31-11-6-7-18(16-31)35-22-15-28-14-20(29-22)24-19-13-17(27)9-10-21(19)32(30-24)23-8-4-5-12-34-23;22-13-7-15(21(23)26-8-13)12-3-4-17-16(6-12)20(29-28-17)18-10-25-11-19(27-18)30-14-2-1-5-24-9-14;7-3-1-4(6(10)11)5(8)9-2-3/h9-10,13-15,18,23H,4-8,11-12,16H2,1-3H3;3-4,6-8,10-11,14,24H,1-2,5,9H2,(H,28,29);1-2,10-11H.

What are the key properties of tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole?

tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole has a molecular weight of 1158.70 g/mol, XLogP of 9.29, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate;(5-chloro-2-fluoro-3-pyridinyl)boronic acid;5-(5-chloro-2-fluoro-3-pyridinyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole is sourced from PubChem (CID 160913393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).