(3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole

C40H39ClF2N8O8 — CID 172947444

About (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole

(3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole (PubChem CID 172947444) has the molecular formula C40H39ClF2N8O8 and a molecular weight of 833.25 g/mol. Its IUPAC name is (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole.

Molecular Properties

• Compound Name: (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole
• PubChem CID: 172947444
• Molecular Formula: C40H39ClF2N8O8
• Molecular Weight: 833.25 g/mol
• Exact Mass: 832.25
• IUPAC Name: (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole
• SMILES: C#Cc1[nH]nc2cc(OCCOC)c(F)cc12.CCOc1ccc(-c2cc(-c3n[nH]c4cc(OCCOC)c(F)cc34)on2)cn1.CCOc1ccc(/C(Cl)=N/O)cn1
• InChI: InChI=1S/C20H19FN4O4.C12H11FN2O2.C8H9ClN2O2/c1-3-27-19-5-4-12(11-22-19)15-9-18(29-25-15)20-13-8-14(21)17(28-7-6-26-2)10-16(13)23-24-20;1-3-10-8-6-9(13)12(17-5-4-16-2)7-11(8)15-14-10;1-2-13-7-4-3-6(5-10-7)8(9)11-12/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,24);1,6-7H,4-5H2,2H3,(H,14,15);3-5,12H,2H2,1H3/b;;11-8-
• InChIKey: JCOOPUIOBIKMBM-ISEXLGELSA-N
• XLogP: 7.41
• TPSA: 197.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.25
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole?

The IUPAC name of (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole (CID 172947444) is (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole.

What is the SMILES notation for (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole?

The canonical SMILES for (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole is C#Cc1[nH]nc2cc(OCCOC)c(F)cc12.CCOc1ccc(-c2cc(-c3n[nH]c4cc(OCCOC)c(F)cc34)on2)cn1.CCOc1ccc(/C(Cl)=N/O)cn1.

What is the InChIKey of (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole?

The InChIKey is JCOOPUIOBIKMBM-ISEXLGELSA-N. The full InChI is InChI=1S/C20H19FN4O4.C12H11FN2O2.C8H9ClN2O2/c1-3-27-19-5-4-12(11-22-19)15-9-18(29-25-15)20-13-8-14(21)17(28-7-6-26-2)10-16(13)23-24-20;1-3-10-8-6-9(13)12(17-5-4-16-2)7-11(8)15-14-10;1-2-13-7-4-3-6(5-10-7)8(9)11-12/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,24);1,6-7H,4-5H2,2H3,(H,14,15);3-5,12H,2H2,1H3/b;;11-8-.

What are the key properties of (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole?

(3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole has a molecular weight of 833.25 g/mol, XLogP of 7.41, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-6-ethoxy-N-hydroxypyridine-3-carboximidoyl chloride;3-(6-ethoxy-3-pyridinyl)-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole;3-ethynyl-5-fluoro-6-(2-methoxyethoxy)-2H-indazole is sourced from PubChem (CID 172947444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).