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

C19H18FN5O — CID 15985249

IUPAC5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIInChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3
InChIKeyNYDVTBHNZHBCKX-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.14
Rot. Bonds4

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

5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one (PubChem CID 15985249) 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-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one
PubChem CID15985249
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIInChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3
InChIKeyNYDVTBHNZHBCKX-UHFFFAOYSA-N
XLogP3.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

(18F)MK-1312
CID 53316847
2-cyclopropyl-5-(1-(2-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl)-2,3-dihydro-1H-isoindol-1-one
CID 11175501
MK-5435
CID 15985251
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
N-ethyl-5-methyl-N-[2-[3-(6-methyl-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389484
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389725
N-ethyl-N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72700543
5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-isopropylisoindolin-1-one
CID 11325594
2-ethyl-5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)isoindolin-1-one
CID 11772069
2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943090
N-{2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]ethyl}-N,5-dimethyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 57388812

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one (CID 15985249) is 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one is CCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O.
What is the InChIKey of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
The InChIKey is NYDVTBHNZHBCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of 5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one has a molecular weight of 351.39 g/mol, XLogP of 3.14, 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-propyl-3H-isoindol-1-one is sourced from PubChem (CID 15985249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).