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

C24H16F4N4O2 — CID 174823427

IUPAC4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NCc2c(-c3cc(-c4cc(F)cc(OC(F)(F)F)c4)n(-c4cccnc4)n3)cccc21
InChIInChI=1S/C24H16F4N4O2/c25-15-7-14(8-17(9-15)34-24(26,27)28)23-10-21(31-32(23)16-3-2-6-29-11-16)18-4-1-5-19-20(18)12-30-22(19)13-33/h1-11,13,22,30H,12H2
InChIKeyNXXRJESOAVFGJW-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.98
Rot. Bonds5

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

4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde (PubChem CID 174823427) has the molecular formula C24H16F4N4O2 and a molecular weight of 468.41 g/mol. Its IUPAC name is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
PubChem CID174823427
Molecular FormulaC24H16F4N4O2
Molecular Weight468.41 g/mol
Exact Mass468.12
IUPAC Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NCc2c(-c3cc(-c4cc(F)cc(OC(F)(F)F)c4)n(-c4cccnc4)n3)cccc21
InChIInChI=1S/C24H16F4N4O2/c25-15-7-14(8-17(9-15)34-24(26,27)28)23-10-21(31-32(23)16-3-2-6-29-11-16)18-4-1-5-19-20(18)12-30-22(19)13-33/h1-11,13,22,30H,12H2
InChIKeyNXXRJESOAVFGJW-UHFFFAOYSA-N
XLogP4.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-1-carbaldehyde?
The IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde (CID 174823427) is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde is O=CC1NCc2c(-c3cc(-c4cc(F)cc(OC(F)(F)F)c4)n(-c4cccnc4)n3)cccc21.
What is the InChIKey of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The InChIKey is NXXRJESOAVFGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O2/c25-15-7-14(8-17(9-15)34-24(26,27)28)23-10-21(31-32(23)16-3-2-6-29-11-16)18-4-1-5-19-20(18)12-30-22(19)13-33/h1-11,13,22,30H,12H2.
What are the key properties of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde has a molecular weight of 468.41 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-1-carbaldehyde is sourced from PubChem (CID 174823427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).