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

C19H18FN5O — CID 11325594

IUPAC5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3
InChIKeyZUWMBBZBDLJVHD-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.14
Rot. Bonds3

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

5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 11325594) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
PubChem CID11325594
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3
InChIKeyZUWMBBZBDLJVHD-UHFFFAOYSA-N
XLogP3.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.14
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-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one (CID 11325594) is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1cccnc1F.
What is the InChIKey of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is ZUWMBBZBDLJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one?
5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 351.39 g/mol, XLogP of 3.14, 3 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-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 11325594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).