(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C31H29FN6O4 — CID 58041984

About (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041984) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 58041984
• Molecular Formula: C31H29FN6O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.22
• IUPAC Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H29FN6O4/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41)/t31-/m1/s1
• InChIKey: IWKRGFKAFSUBAJ-WJOKGBTCSA-N
• XLogP: 1.99
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
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-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 58041984) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2.

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

The InChIKey is IWKRGFKAFSUBAJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41)/t31-/m1/s1.

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 568.61 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).