3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C17H15FN6O — CID 162784356

IUPAC3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2ccc(F)nc2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C17H15FN6O/c18-14-2-1-11(10-20-14)9-13-5-8-24(16(13)25)17-21-15(22-23-17)12-3-6-19-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,21,22,23)
InChIKeyWIMUMTHWLRZPNJ-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.00
Rot. Bonds4

About 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 162784356) has the molecular formula C17H15FN6O and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID162784356
Molecular FormulaC17H15FN6O
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC Name3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2ccc(F)nc2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C17H15FN6O/c18-14-2-1-11(10-20-14)9-13-5-8-24(16(13)25)17-21-15(22-23-17)12-3-6-19-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,21,22,23)
InChIKeyWIMUMTHWLRZPNJ-UHFFFAOYSA-N
XLogP2.00
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-
CID 935059
1-(3-phenylpropanoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 971024
4-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2972795
(R)-3-amino-1-((S)-2-(1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487918
US10167299, Example 36
CID 118219267
US10167299, Example 35
CID 118219363
N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)cyclohexanecarboxamide
CID 162655757
2-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
CID 91800746
N-(2-Phenylethyl)-5-(3-pyridinyl)-1H-1,2,4-triazole-3-acetamide
CID 39840999
2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2972327
{3-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]piperidino}(4-pyridyl)methanone
CID 53192238
3-{3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]piperidine-1-carbonyl}pyridine
CID 53192240

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 162784356) is 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is O=C1C(Cc2ccc(F)nc2)CCN1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is WIMUMTHWLRZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O/c18-14-2-1-11(10-20-14)9-13-5-8-24(16(13)25)17-21-15(22-23-17)12-3-6-19-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,21,22,23).
What are the key properties of 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 338.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162784356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).