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

C23H16F4N4O — CID 162593606

IUPAC4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
SMILESFc1cc(OC(F)(F)F)cc(-c2cc(-c3cccc4c3CNC4)nn2-c2cccnc2)c1
InChIInChI=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
InChIKeyVEXUSOCOOHISGK-UHFFFAOYSA-N
MW440.40 g/mol
LogP5.24
Rot. Bonds4

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 Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
PubChem CID162593606
Molecular FormulaC23H16F4N4O
Molecular Weight440.40 g/mol
Exact Mass440.13
IUPAC Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
SMILESFc1cc(OC(F)(F)F)cc(-c2cc(-c3cccc4c3CNC4)nn2-c2cccnc2)c1
InChIInChI=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
InChIKeyVEXUSOCOOHISGK-UHFFFAOYSA-N
XLogP5.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).