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

C56H64BBrF2N12O7 — CID 158014289

About tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine (PubChem CID 158014289) has the molecular formula C56H64BBrF2N12O7 and a molecular weight of 1145.92 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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
• PubChem CID: 158014289
• Molecular Formula: C56H64BBrF2N12O7
• Molecular Weight: 1145.92 g/mol
• Exact Mass: 1144.43
• IUPAC Name: tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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.COc1cccc(-c2ccc3[nH]nc(-c4cncc(N5CCC(N)CC5)n4)c3c2)c1F.COc1cccc(B(O)O)c1F
• InChI: InChI=1S/C26H33BrN6O3.C23H23FN6O.C7H8BFO3/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;1-31-20-4-2-3-16(22(20)24)14-5-6-18-17(11-14)23(29-28-18)19-12-26-13-21(27-19)30-9-7-15(25)8-10-30;1-12-6-4-2-3-5(7(6)9)8(10)11/h7-8,14-16,18,23H,4-6,9-13H2,1-3H3,(H,29,34);2-6,11-13,15H,7-10,25H2,1H3,(H,28,29);2-4,10-11H,1H3
• InChIKey: FFGPYEPQTRFTGB-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 237.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.92
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine (CID 158014289) is tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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.COc1cccc(-c2ccc3[nH]nc(-c4cncc(N5CCC(N)CC5)n4)c3c2)c1F.COc1cccc(B(O)O)c1F.

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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine?

The InChIKey is FFGPYEPQTRFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN6O3.C23H23FN6O.C7H8BFO3/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;1-31-20-4-2-3-16(22(20)24)14-5-6-18-17(11-14)23(29-28-18)19-12-26-13-21(27-19)30-9-7-15(25)8-10-30;1-12-6-4-2-3-5(7(6)9)8(10)11/h7-8,14-16,18,23H,4-6,9-13H2,1-3H3,(H,29,34);2-6,11-13,15H,7-10,25H2,1H3,(H,28,29);2-4,10-11H,1H3.

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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 1145.92 g/mol, XLogP of 8.72, 10 rotatable bonds, 5 hydrogen bond donors, and 17 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;(2-fluoro-3-methoxyphenyl)boronic acid;1-[6-[5-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 158014289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).