1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one

C22H21FN4O3 — CID 134248908

IUPAC1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cccc(NC2CCN(c3ccc(-c4ccnc(F)c4)c(OC)n3)C2=O)c1
InChIInChI=1S/C22H21FN4O3/c1-29-16-5-3-4-15(13-16)25-18-9-11-27(22(18)28)20-7-6-17(21(26-20)30-2)14-8-10-24-19(23)12-14/h3-8,10,12-13,18,25H,9,11H2,1-2H3
InChIKeyQJJXXBSEOZHTMX-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.52
Rot. Bonds6

About 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one

1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one (PubChem CID 134248908) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one
PubChem CID134248908
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cccc(NC2CCN(c3ccc(-c4ccnc(F)c4)c(OC)n3)C2=O)c1
InChIInChI=1S/C22H21FN4O3/c1-29-16-5-3-4-15(13-16)25-18-9-11-27(22(18)28)20-7-6-17(21(26-20)30-2)14-8-10-24-19(23)12-14/h3-8,10,12-13,18,25H,9,11H2,1-2H3
InChIKeyQJJXXBSEOZHTMX-UHFFFAOYSA-N
XLogP3.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
The IUPAC name of 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one (CID 134248908) is 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one is COc1cccc(NC2CCN(c3ccc(-c4ccnc(F)c4)c(OC)n3)C2=O)c1.
What is the InChIKey of 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
The InChIKey is QJJXXBSEOZHTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-29-16-5-3-4-15(13-16)25-18-9-11-27(22(18)28)20-7-6-17(21(26-20)30-2)14-8-10-24-19(23)12-14/h3-8,10,12-13,18,25H,9,11H2,1-2H3.
What are the key properties of 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one has a molecular weight of 408.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-pyridinyl)-6-methoxy-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 134248908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).