1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one

C15H13BrFN3O — CID 139544136

IUPAC1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one
SMILESO=C1C(Nc2cccc(F)n2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C15H13BrFN3O/c16-10-4-6-11(7-5-10)20-9-8-12(15(20)21)18-14-3-1-2-13(17)19-14/h1-7,12H,8-9H2,(H,18,19)
InChIKeyWFANHKHCKWNBPD-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one

1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one (PubChem CID 139544136) has the molecular formula C15H13BrFN3O and a molecular weight of 350.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one
PubChem CID139544136
Molecular FormulaC15H13BrFN3O
Molecular Weight350.19 g/mol
Exact Mass349.02
IUPAC Name1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one
SMILESO=C1C(Nc2cccc(F)n2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C15H13BrFN3O/c16-10-4-6-11(7-5-10)20-9-8-12(15(20)21)18-14-3-1-2-13(17)19-14/h1-7,12H,8-9H2,(H,18,19)
InChIKeyWFANHKHCKWNBPD-UHFFFAOYSA-N
XLogP3.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one (CID 139544136) is 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one is O=C1C(Nc2cccc(F)n2)CCN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one?
The InChIKey is WFANHKHCKWNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O/c16-10-4-6-11(7-5-10)20-9-8-12(15(20)21)18-14-3-1-2-13(17)19-14/h1-7,12H,8-9H2,(H,18,19).
What are the key properties of 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one?
1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one has a molecular weight of 350.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(6-fluoro-2-pyridinyl)amino]pyrrolidin-2-one is sourced from PubChem (CID 139544136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).