2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate

C34H33FN6O5 — CID 169006686

About 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate

2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 169006686) has the molecular formula C34H33FN6O5 and a molecular weight of 624.67 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
• PubChem CID: 169006686
• Molecular Formula: C34H33FN6O5
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.25
• IUPAC Name: 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
• SMILES: Cc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCOC(=O)NC(C)(C)C)c3)cc2-c2ccnc3ccccc23)n1
• InChI: InChI=1S/C34H33FN6O5/c1-21-8-7-11-29(37-21)31-27(25-12-13-36-28-10-6-5-9-26(25)28)19-41(40-31)20-30(42)38-24-17-22(16-23(35)18-24)32(43)45-14-15-46-33(44)39-34(2,3)4/h5-13,16-19H,14-15,20H2,1-4H3,(H,38,42)(H,39,44)
• InChIKey: PGYATZXTJOTSSZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?

The IUPAC name of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (CID 169006686) is 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?

The canonical SMILES for 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is Cc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCOC(=O)NC(C)(C)C)c3)cc2-c2ccnc3ccccc23)n1.

What is the InChIKey of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?

The InChIKey is PGYATZXTJOTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O5/c1-21-8-7-11-29(37-21)31-27(25-12-13-36-28-10-6-5-9-26(25)28)19-41(40-31)20-30(42)38-24-17-22(16-23(35)18-24)32(43)45-14-15-46-33(44)39-34(2,3)4/h5-13,16-19H,14-15,20H2,1-4H3,(H,38,42)(H,39,44).

What are the key properties of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?

2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 624.67 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 169006686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).