N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine

C55H61F3N16O8 — CID 172949367

About N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine

N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 172949367) has the molecular formula C55H61F3N16O8 and a molecular weight of 1131.19 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 172949367
• Molecular Formula: C55H61F3N16O8
• Molecular Weight: 1131.19 g/mol
• Exact Mass: 1130.48
• IUPAC Name: N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4ncc(C(F)(F)F)cc34)CON2)ccc1-n1cnc(C)c1.Cc1cnc2[nH]ccc2c1.Cc1cnc2c(ccn2C)c1.O=CO
• InChI: InChI=1S/C22H20F3N7O2.C15H21N5O4.C9H10N2.C8H8N2.CH2O2/c1-12-8-32(11-27-12)18-5-4-16(29-21(18)33-3)19-28-17(10-34-30-19)15-9-31(2)20-14(15)6-13(7-26-20)22(23,24)25;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;1-7-5-8-3-4-11(2)9(8)10-6-7;1-6-4-7-2-3-9-8(7)10-5-6;2-1-3/h4-9,11,17H,10H2,1-3H3,(H,28,30);5-7,9,13H,8H2,1-4H3,(H2,16,19);3-6H,1-2H3;2-5H,1H3,(H,9,10);1H,(H,2,3)
• InChIKey: LMNVRKCKFLYQLJ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 281.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.19
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 172949367) is N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine is COc1nc(/C(N)=N/OCC(OC)OC)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4ncc(C(F)(F)F)cc34)CON2)ccc1-n1cnc(C)c1.Cc1cnc2[nH]ccc2c1.Cc1cnc2c(ccn2C)c1.O=CO.

What is the InChIKey of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LMNVRKCKFLYQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2.C15H21N5O4.C9H10N2.C8H8N2.CH2O2/c1-12-8-32(11-27-12)18-5-4-16(29-21(18)33-3)19-28-17(10-34-30-19)15-9-31(2)20-14(15)6-13(7-26-20)22(23,24)25;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;1-7-5-8-3-4-11(2)9(8)10-6-7;1-6-4-7-2-3-9-8(7)10-5-6;2-1-3/h4-9,11,17H,10H2,1-3H3,(H,28,30);5-7,9,13H,8H2,1-4H3,(H2,16,19);3-6H,1-2H3;2-5H,1H3,(H,9,10);1H,(H,2,3).

What are the key properties of N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine?

N'-(2,2-dimethoxyethoxy)-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboximidamide;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1131.19 g/mol, XLogP of 7.81, 12 rotatable bonds, 4 hydrogen bond donors, and 21 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;1,5-dimethylpyrrolo[2,3-b]pyridine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 172949367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).