5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one

C23H23F3N4O4 — CID 53327313

About 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one

5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one (PubChem CID 53327313) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
• PubChem CID: 53327313
• Molecular Formula: C23H23F3N4O4
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.17
• IUPAC Name: 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
• SMILES: COCCOc1ncc(-c2cc(C)c3c(c2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC
• InChI: InChI=1S/C23H23F3N4O4/c1-14-6-15(16-8-19(33-3)21(27-9-16)34-5-4-32-2)7-17-11-30(22(31)20(14)17)18-10-28-29(12-18)13-23(24,25)26/h6-10,12H,4-5,11,13H2,1-3H3
• InChIKey: QECKXXCDYXKSCU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?

The IUPAC name of 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one (CID 53327313) is 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?

The canonical SMILES for 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one is COCCOc1ncc(-c2cc(C)c3c(c2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC.

What is the InChIKey of 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?

The InChIKey is QECKXXCDYXKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-14-6-15(16-8-19(33-3)21(27-9-16)34-5-4-32-2)7-17-11-30(22(31)20(14)17)18-10-28-29(12-18)13-23(24,25)26/h6-10,12H,4-5,11,13H2,1-3H3.

What are the key properties of 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?

5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one has a molecular weight of 476.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 53327313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).