4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole

C23H16F4N4O — CID 162593606

About 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole

4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole (PubChem CID 162593606) has the molecular formula C23H16F4N4O and a molecular weight of 440.40 g/mol. Its IUPAC name is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole.

Molecular Properties

• Compound Name: 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
• PubChem CID: 162593606
• Molecular Formula: C23H16F4N4O
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.13
• IUPAC Name: 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
• SMILES: Fc1cc(OC(F)(F)F)cc(-c2cc(-c3cccc4c3CNC4)nn2-c2cccnc2)c1
• InChI: InChI=1S/C23H16F4N4O/c24-16-7-15(8-18(9-16)32-23(25,26)27)22-10-21(30-31(22)17-4-2-6-28-12-17)19-5-1-3-14-11-29-13-20(14)19/h1-10,12,29H,11,13H2
• InChIKey: VEXUSOCOOHISGK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole?

The IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole (CID 162593606) is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole.

What is the SMILES notation for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole?

The canonical SMILES for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole is Fc1cc(OC(F)(F)F)cc(-c2cc(-c3cccc4c3CNC4)nn2-c2cccnc2)c1.

What is the InChIKey of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole?

The InChIKey is VEXUSOCOOHISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O/c24-16-7-15(8-18(9-16)32-23(25,26)27)22-10-21(30-31(22)17-4-2-6-28-12-17)19-5-1-3-14-11-29-13-20(14)19/h1-10,12,29H,11,13H2.

What are the key properties of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole?

4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole has a molecular weight of 440.40 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 162593606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).