2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione

C26H21FN4O3 — CID 70282435

IUPAC2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1c(CO)nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O3/c27-19-8-6-18(7-9-19)24-23(17-10-12-28-13-11-17)29-22(16-32)30(24)14-3-15-31-25(33)20-4-1-2-5-21(20)26(31)34/h1-2,4-13,32H,3,14-16H2
InChIKeyIXSPMDBXDRHIHI-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.93
Rot. Bonds7

About 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione

2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 70282435) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione
PubChem CID70282435
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1c(CO)nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O3/c27-19-8-6-18(7-9-19)24-23(17-10-12-28-13-11-17)29-22(16-32)30(24)14-3-15-31-25(33)20-4-1-2-5-21(20)26(31)34/h1-2,4-13,32H,3,14-16H2
InChIKeyIXSPMDBXDRHIHI-UHFFFAOYSA-N
XLogP3.93
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione (CID 70282435) is 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1c(CO)nc(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is IXSPMDBXDRHIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c27-19-8-6-18(7-9-19)24-23(17-10-12-28-13-11-17)29-22(16-32)30(24)14-3-15-31-25(33)20-4-1-2-5-21(20)26(31)34/h1-2,4-13,32H,3,14-16H2.
What are the key properties of 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione?
2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 456.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-2-(hydroxymethyl)-4-pyridin-4-ylimidazol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 70282435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).