5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol

C37H40F2N12O7 — CID 158992499

About 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol

5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol (PubChem CID 158992499) has the molecular formula C37H40F2N12O7 and a molecular weight of 802.80 g/mol. Its IUPAC name is 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol.

Molecular Properties

• Compound Name: 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol
• PubChem CID: 158992499
• Molecular Formula: C37H40F2N12O7
• Molecular Weight: 802.80 g/mol
• Exact Mass: 802.31
• IUPAC Name: 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol
• SMILES: COc1nc(C2=NC(O)C(C)ON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4ncc(F)c(F)c34)C(C)ON2)ccc1-n1cnc(C)c1.O=CO
• InChI: InChI=1S/C22H21F2N7O2.C14H17N5O3.CH2O2/c1-11-8-31(10-26-11)16-6-5-15(27-22(16)32-4)20-28-19(12(2)33-29-20)13-9-30(3)21-17(13)18(24)14(23)7-25-21;1-8-6-19(7-15-8)11-5-4-10(16-14(11)21-3)12-17-13(20)9(2)22-18-12;2-1-3/h5-10,12,19H,1-4H3,(H,28,29);4-7,9,13,20H,1-3H3,(H,17,18);1H,(H,2,3)
• InChIKey: JQIJBVIGJLLHKW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 222.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.80
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

The IUPAC name of 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol (CID 158992499) is 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol.

What is the SMILES notation for 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

The canonical SMILES for 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol is COc1nc(C2=NC(O)C(C)ON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4ncc(F)c(F)c34)C(C)ON2)ccc1-n1cnc(C)c1.O=CO.

What is the InChIKey of 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

The InChIKey is JQIJBVIGJLLHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2.C14H17N5O3.CH2O2/c1-11-8-31(10-26-11)16-6-5-15(27-22(16)32-4)20-28-19(12(2)33-29-20)13-9-30(3)21-17(13)18(24)14(23)7-25-21;1-8-6-19(7-15-8)11-5-4-10(16-14(11)21-3)12-17-13(20)9(2)22-18-12;2-1-3/h5-10,12,19H,1-4H3,(H,28,29);4-7,9,13,20H,1-3H3,(H,17,18);1H,(H,2,3).

What are the key properties of 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol has a molecular weight of 802.80 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-difluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol is sourced from PubChem (CID 158992499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).