1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C61H66Br2F3N11O4 — CID 157248523

About 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 157248523) has the molecular formula C61H66Br2F3N11O4 and a molecular weight of 1234.07 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 157248523
• Molecular Formula: C61H66Br2F3N11O4
• Molecular Weight: 1234.07 g/mol
• Exact Mass: 1231.36
• IUPAC Name: 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(c2cccc(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3F)n2)CC1.CCN1CCN(c2cccc(Br)n2)CC1
• InChI: InChI=1S/C33H31F2N5O4.C17H19BrFN3.C11H16BrN3/c1-3-38-13-15-39(16-14-38)27-6-4-5-25(36-27)23-9-7-21(17-24(23)34)11-12-33(18-28(41)37-32(33)43)20-40-19-22-8-10-26(44-2)30(35)29(22)31(40)42;1-2-21-8-10-22(11-9-21)17-5-3-4-16(20-17)14-7-6-13(18)12-15(14)19;1-2-14-6-8-15(9-7-14)11-5-3-4-10(12)13-11/h4-10,17H,3,13-16,18-20H2,1-2H3,(H,37,41,43);3-7,12H,2,8-11H2,1H3;3-5H,2,6-9H2,1H3/t33-;;/m1../s1
• InChIKey: AWBKQSMPSFDDBC-QYKZUBHNSA-N
• XLogP: 9.00
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.07
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 157248523) is 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(c2cccc(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3F)n2)CC1.CCN1CCN(c2cccc(Br)n2)CC1.

What is the InChIKey of 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is AWBKQSMPSFDDBC-QYKZUBHNSA-N. The full InChI is InChI=1S/C33H31F2N5O4.C17H19BrFN3.C11H16BrN3/c1-3-38-13-15-39(16-14-38)27-6-4-5-25(36-27)23-9-7-21(17-24(23)34)11-12-33(18-28(41)37-32(33)43)20-40-19-22-8-10-26(44-2)30(35)29(22)31(40)42;1-2-21-8-10-22(11-9-21)17-5-3-4-16(20-17)14-7-6-13(18)12-15(14)19;1-2-14-6-8-15(9-7-14)11-5-3-4-10(12)13-11/h4-10,17H,3,13-16,18-20H2,1-2H3,(H,37,41,43);3-7,12H,2,8-11H2,1H3;3-5H,2,6-9H2,1H3/t33-;;/m1../s1.

What are the key properties of 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 1234.07 g/mol, XLogP of 9.00, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]-4-ethylpiperazine;1-(6-bromo-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157248523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).