1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C17H16FN3O2 — CID 46048993

IUPAC1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccncc1)C1CCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C17H16FN3O2/c18-13-2-1-3-14(10-13)21-9-6-15(17(21)23)16(22)20-11-12-4-7-19-8-5-12/h1-5,7-8,10,15H,6,9,11H2,(H,20,22)
InChIKeyXLSJLKVDGJFIMQ-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.89
Rot. Bonds4

About 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 46048993) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID46048993
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccncc1)C1CCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C17H16FN3O2/c18-13-2-1-3-14(10-13)21-9-6-15(17(21)23)16(22)20-11-12-4-7-19-8-5-12/h1-5,7-8,10,15H,6,9,11H2,(H,20,22)
InChIKeyXLSJLKVDGJFIMQ-UHFFFAOYSA-N
XLogP1.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 46048993) is 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCc1ccncc1)C1CCN(c2cccc(F)c2)C1=O.
What is the InChIKey of 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is XLSJLKVDGJFIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c18-13-2-1-3-14(10-13)21-9-6-15(17(21)23)16(22)20-11-12-4-7-19-8-5-12/h1-5,7-8,10,15H,6,9,11H2,(H,20,22).
What are the key properties of 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 313.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46048993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).