N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid

C47H52F2N12O8 — CID 172955486

About N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid

N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid (PubChem CID 172955486) has the molecular formula C47H52F2N12O8 and a molecular weight of 951.00 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid.

Molecular Properties

• Compound Name: N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid
• PubChem CID: 172955486
• Molecular Formula: C47H52F2N12O8
• Molecular Weight: 951.00 g/mol
• Exact Mass: 950.40
• IUPAC Name: N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid
• SMILES: COc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(F)ccc34)CON2)ccc1-n1cnc(C)c1.Cn1ccc2ccc(F)cc21.O=CO
• InChI: InChI=1S/C22H21FN6O2.C15H21N5O4.C9H8FN.CH2O2/c1-13-9-29(12-24-13)19-7-6-17(26-22(19)30-3)21-25-18(11-31-27-21)16-10-28(2)20-8-14(23)4-5-15(16)20;1-10-7-20(9-17-10)12-6-5-11(18-15(12)23-4)14(16)19-24-8-13(21-2)22-3;1-11-5-4-7-2-3-8(10)6-9(7)11;2-1-3/h4-10,12,18H,11H2,1-3H3,(H,25,27);5-7,9,13H,8H2,1-4H3,(H2,16,19);2-6H,1H3;1H,(H,2,3)
• InChIKey: YUPBVJYSZQUOFA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 226.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.00
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid?

The IUPAC name of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid (CID 172955486) is N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid.

What is the SMILES notation for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid?

The canonical SMILES for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid is COc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4cc(F)ccc34)CON2)ccc1-n1cnc(C)c1.Cn1ccc2ccc(F)cc21.O=CO.

What is the InChIKey of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid?

The InChIKey is YUPBVJYSZQUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2.C15H21N5O4.C9H8FN.CH2O2/c1-13-9-29(12-24-13)19-7-6-17(26-22(19)30-3)21-25-18(11-31-27-21)16-10-28(2)20-8-14(23)4-5-15(16)20;1-10-7-20(9-17-10)12-6-5-11(18-15(12)23-4)14(16)19-24-8-13(21-2)22-3;1-11-5-4-7-2-3-8(10)6-9(7)11;2-1-3/h4-10,12,18H,11H2,1-3H3,(H,25,27);5-7,9,13H,8H2,1-4H3,(H2,16,19);2-6H,1H3;1H,(H,2,3).

What are the key properties of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid?

N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid has a molecular weight of 951.00 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;6-fluoro-1-methylindole;5-(6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid is sourced from PubChem (CID 172955486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).