5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one

C20H20FN5O — CID 11772945

IUPAC5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC(C)C)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C20H20FN5O/c1-12(2)10-25-11-15-9-14(6-7-16(15)20(25)27)18-13(3)26(24-23-18)17-5-4-8-22-19(17)21/h4-9,12H,10-11H2,1-3H3
InChIKeyGKGBPRNECSNQGE-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.39
Rot. Bonds4

About 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one

5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 11772945) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID11772945
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(CC(C)C)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C20H20FN5O/c1-12(2)10-25-11-15-9-14(6-7-16(15)20(25)27)18-13(3)26(24-23-18)17-5-4-8-22-19(17)21/h4-9,12H,10-11H2,1-3H3
InChIKeyGKGBPRNECSNQGE-UHFFFAOYSA-N
XLogP3.39
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one (CID 11772945) is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(CC(C)C)C3=O)nnn1-c1cccnc1F.
What is the InChIKey of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is GKGBPRNECSNQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-12(2)10-25-11-15-9-14(6-7-16(15)20(25)27)18-13(3)26(24-23-18)17-5-4-8-22-19(17)21/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one?
5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 365.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 11772945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).