tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine

C54H60BBrF2N12O5 — CID 161284296

About tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine

tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine (PubChem CID 161284296) has the molecular formula C54H60BBrF2N12O5 and a molecular weight of 1085.86 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
• PubChem CID: 161284296
• Molecular Formula: C54H60BBrF2N12O5
• Molecular Weight: 1085.86 g/mol
• Exact Mass: 1084.41
• IUPAC Name: tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)CC1.NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5cccc(F)c5)cc34)n2)CC1.OB(O)c1cccc(F)c1
• InChI: InChI=1S/C26H33BrN6O3.C22H21FN6.C6H6BFO2/c1-26(2,3)36-25(34)29-18-9-11-32(12-10-18)22-16-28-15-20(30-22)24-19-14-17(27)7-8-21(19)33(31-24)23-6-4-5-13-35-23;23-16-3-1-2-14(10-16)15-4-5-19-18(11-15)22(28-27-19)20-12-25-13-21(26-20)29-8-6-17(24)7-9-29;8-6-3-1-2-5(4-6)7(9)10/h7-8,14-16,18,23H,4-6,9-13H2,1-3H3,(H,29,34);1-5,10-13,17H,6-9,24H2,(H,27,28);1-4,9-10H
• InChIKey: VFMVISHEODGTET-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 218.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.86
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
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 N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine?

The IUPAC name of tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine (CID 161284296) is tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine.

What is the SMILES notation for tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine?

The canonical SMILES for tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)CC1.NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5cccc(F)c5)cc34)n2)CC1.OB(O)c1cccc(F)c1.

What is the InChIKey of tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine?

The InChIKey is VFMVISHEODGTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN6O3.C22H21FN6.C6H6BFO2/c1-26(2,3)36-25(34)29-18-9-11-32(12-10-18)22-16-28-15-20(30-22)24-19-14-17(27)7-8-21(19)33(31-24)23-6-4-5-13-35-23;23-16-3-1-2-14(10-16)15-4-5-19-18(11-15)22(28-27-19)20-12-25-13-21(26-20)29-8-6-17(24)7-9-29;8-6-3-1-2-5(4-6)7(9)10/h7-8,14-16,18,23H,4-6,9-13H2,1-3H3,(H,29,34);1-5,10-13,17H,6-9,24H2,(H,27,28);1-4,9-10H.

What are the key properties of tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine?

tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 1085.86 g/mol, XLogP of 8.71, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(3-fluorophenyl)boronic acid;1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 161284296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).