N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide

C27H31FN6O5 — CID 143991203

About N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide

N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 143991203) has the molecular formula C27H31FN6O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 143991203
• Molecular Formula: C27H31FN6O5
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#CC3=CNCC(NC(=O)C4CCN(C)CC4)=C3)NC(O)NC1=O)C2
• InChI: InChI=1S/C27H31FN6O5/c1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36/h3-4,11-12,17,26,29,32,38H,6-7,9-10,13-15H2,1-2H3,(H,30,35)(H,31,37)/t26?,27-/m1/s1
• InChIKey: LQSWIWLJHZYPFJ-SSYAZFEXSA-N
• XLogP: -0.64
• TPSA: 135.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide (CID 143991203) is N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#CC3=CNCC(NC(=O)C4CCN(C)CC4)=C3)NC(O)NC1=O)C2.

What is the InChIKey of N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is LQSWIWLJHZYPFJ-SSYAZFEXSA-N. The full InChI is InChI=1S/C27H31FN6O5/c1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36/h3-4,11-12,17,26,29,32,38H,6-7,9-10,13-15H2,1-2H3,(H,30,35)(H,31,37)/t26?,27-/m1/s1.

What are the key properties of N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide?

N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 538.58 g/mol, XLogP of -0.64, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-hydroxy-5-oxoimidazolidin-4-yl]ethynyl]-1,2-dihydropyridin-3-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 143991203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).