4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one

C17H16FIN2O — CID 135307229

IUPAC4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one
SMILESCc1cnccc1C(c1cc(F)cc(I)c1)C1CNC(=O)C1
InChIInChI=1S/C17H16FIN2O/c1-10-8-20-3-2-15(10)17(12-6-16(22)21-9-12)11-4-13(18)7-14(19)5-11/h2-5,7-8,12,17H,6,9H2,1H3,(H,21,22)
InChIKeyWNODXUQBUOJBKL-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.40
Rot. Bonds3

About 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one

4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one (PubChem CID 135307229) has the molecular formula C17H16FIN2O and a molecular weight of 410.23 g/mol. Its IUPAC name is 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one
PubChem CID135307229
Molecular FormulaC17H16FIN2O
Molecular Weight410.23 g/mol
Exact Mass410.03
IUPAC Name4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one
SMILESCc1cnccc1C(c1cc(F)cc(I)c1)C1CNC(=O)C1
InChIInChI=1S/C17H16FIN2O/c1-10-8-20-3-2-15(10)17(12-6-16(22)21-9-12)11-4-13(18)7-14(19)5-11/h2-5,7-8,12,17H,6,9H2,1H3,(H,21,22)
InChIKeyWNODXUQBUOJBKL-UHFFFAOYSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one (CID 135307229) is 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one is Cc1cnccc1C(c1cc(F)cc(I)c1)C1CNC(=O)C1.
What is the InChIKey of 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one?
The InChIKey is WNODXUQBUOJBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FIN2O/c1-10-8-20-3-2-15(10)17(12-6-16(22)21-9-12)11-4-13(18)7-14(19)5-11/h2-5,7-8,12,17H,6,9H2,1H3,(H,21,22).
What are the key properties of 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one?
4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one has a molecular weight of 410.23 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-iodophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 135307229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).