6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide

C22H18F2N4O5 — CID 10321814

About 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide

6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide (PubChem CID 10321814) has the molecular formula C22H18F2N4O5 and a molecular weight of 456.41 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide
• PubChem CID: 10321814
• Molecular Formula: C22H18F2N4O5
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.12
• IUPAC Name: 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide
• SMILES: COc1cc(CNC(=O)C2=NN3C(=O)C(Cc4ccc(F)c(F)c4)C(=O)C(C)=C3O2)ccn1
• InChI: InChI=1S/C22H18F2N4O5/c1-11-18(29)14(7-12-3-4-15(23)16(24)8-12)21(31)28-22(11)33-20(27-28)19(30)26-10-13-5-6-25-17(9-13)32-2/h3-6,8-9,14H,7,10H2,1-2H3,(H,26,30)
• InChIKey: MWTKXIMCIKNDAQ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 110.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide?

The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide (CID 10321814) is 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide.

What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide?

The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide is COc1cc(CNC(=O)C2=NN3C(=O)C(Cc4ccc(F)c(F)c4)C(=O)C(C)=C3O2)ccn1.

What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide?

The InChIKey is MWTKXIMCIKNDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5/c1-11-18(29)14(7-12-3-4-15(23)16(24)8-12)21(31)28-22(11)33-20(27-28)19(30)26-10-13-5-6-25-17(9-13)32-2/h3-6,8-9,14H,7,10H2,1-2H3,(H,26,30).

What are the key properties of 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide?

6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3,4]oxadiazolo[3,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 10321814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).