2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide

C23H26FN7O3 — CID 44608713

About 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 44608713) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 44608713
• Molecular Formula: C23H26FN7O3
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.21
• IUPAC Name: 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)Cn1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1
• InChI: InChI=1S/C23H26FN7O3/c1-30-8-6-15-4-3-5-18(22(15)23(30)33)29-19-10-20(26-12-17(19)24)28-16-11-27-31(13-16)14-21(32)25-7-9-34-2/h3-5,10-13H,6-9,14H2,1-2H3,(H,25,32)(H2,26,28,29)
• InChIKey: WMUSZLPUECVLOR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide (CID 44608713) is 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1.

What is the InChIKey of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is WMUSZLPUECVLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-30-8-6-15-4-3-5-18(22(15)23(30)33)29-19-10-20(26-12-17(19)24)28-16-11-27-31(13-16)14-21(32)25-7-9-34-2/h3-5,10-13H,6-9,14H2,1-2H3,(H,25,32)(H2,26,28,29).

What are the key properties of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide?

2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 467.51 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 44608713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).