4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C26H23F2N5O5 — CID 162620029

About 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 162620029) has the molecular formula C26H23F2N5O5 and a molecular weight of 523.50 g/mol. Its IUPAC name is 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 162620029
• Molecular Formula: C26H23F2N5O5
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCN(C(=O)O)CC3)ccc21
• InChI: InChI=1S/C26H23F2N5O5/c1-26(2)19-6-4-15(14-7-9-32(10-8-14)25(36)37)11-18(19)23(34)33(24(26)35)13-17-5-3-16(12-29-17)21-30-31-22(38-21)20(27)28/h3-7,11-12,20H,8-10,13H2,1-2H3,(H,36,37)
• InChIKey: KOSDWPLMWHZXPX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 129.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 162620029) is 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCN(C(=O)O)CC3)ccc21.

What is the InChIKey of 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is KOSDWPLMWHZXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O5/c1-26(2)19-6-4-15(14-7-9-32(10-8-14)25(36)37)11-18(19)23(34)33(24(26)35)13-17-5-3-16(12-29-17)21-30-31-22(38-21)20(27)28/h3-7,11-12,20H,8-10,13H2,1-2H3,(H,36,37).

What are the key properties of 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 523.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 162620029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).