(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione

C33H32FN5O5 — CID 58041979

About (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione

(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 58041979) has the molecular formula C33H32FN5O5 and a molecular weight of 600.67 g/mol. Its IUPAC name is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 58041979
• Molecular Formula: C33H32FN5O5
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.26
• IUPAC Name: (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: [2H]C([2H])([2H])Oc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(N5CCN(CC)CC5)ccc4O)c(F)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C33H32FN5O5/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43)/t33-/m1/s1/i2D3
• InChIKey: PDLHXGSZKIBYFV-KTRJZTHDSA-N
• XLogP: 2.78
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione (CID 58041979) is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione is [2H]C([2H])([2H])Oc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(N5CCN(CC)CC5)ccc4O)c(F)c3)CC(=O)NC1=O)C2.

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

The InChIKey is PDLHXGSZKIBYFV-KTRJZTHDSA-N. The full InChI is InChI=1S/C33H32FN5O5/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43)/t33-/m1/s1/i2D3.

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

(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 600.67 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[[3-oxo-5-(trideuteriomethoxy)-1H-isoindol-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).