2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone

C29H30BrN7O2 — CID 159959347

About 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone

2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone (PubChem CID 159959347) has the molecular formula C29H30BrN7O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone
• PubChem CID: 159959347
• Molecular Formula: C29H30BrN7O2
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.16
• IUPAC Name: 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone
• SMILES: O=C(Cc1ccc2n[nH]c(Br)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
• InChI: InChI=1S/C29H30BrN7O2/c30-28-24-16-20(2-7-25(24)33-34-28)17-26(38)22-8-11-35(18-22)19-27(39)37-14-12-36(13-15-37)23-5-3-21(4-6-23)29-31-9-1-10-32-29/h1-7,9-10,16,22H,8,11-15,17-19H2,(H,33,34)/t22-/m1/s1
• InChIKey: PPIDAQDTPYLNGM-JOCHJYFZSA-N
• XLogP: 3.56
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone?

The IUPAC name of 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone (CID 159959347) is 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone.

What is the SMILES notation for 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone?

The canonical SMILES for 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone is O=C(Cc1ccc2n[nH]c(Br)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.

What is the InChIKey of 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone?

The InChIKey is PPIDAQDTPYLNGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H30BrN7O2/c30-28-24-16-20(2-7-25(24)33-34-28)17-26(38)22-8-11-35(18-22)19-27(39)37-14-12-36(13-15-37)23-5-3-21(4-6-23)29-31-9-1-10-32-29/h1-7,9-10,16,22H,8,11-15,17-19H2,(H,33,34)/t22-/m1/s1.

What are the key properties of 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone?

2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone has a molecular weight of 588.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 159959347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).