(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one

C20H17FN4O — CID 177188686

IUPAC(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Cc2ccc(F)nc2)CCN1c1ccc(-c2ccncc2)nc1
InChIInChI=1S/C20H17FN4O/c21-19-4-1-14(12-24-19)11-16-7-10-25(20(16)26)17-2-3-18(23-13-17)15-5-8-22-9-6-15/h1-6,8-9,12-13,16H,7,10-11H2/t16-/m1/s1
InChIKeyZNAKJTYSQSMBGX-MRXNPFEDSA-N
MW348.38 g/mol
LogP3.27
Rot. Bonds4

About (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one

(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one (PubChem CID 177188686) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one
PubChem CID177188686
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Cc2ccc(F)nc2)CCN1c1ccc(-c2ccncc2)nc1
InChIInChI=1S/C20H17FN4O/c21-19-4-1-14(12-24-19)11-16-7-10-25(20(16)26)17-2-3-18(23-13-17)15-5-8-22-9-6-15/h1-6,8-9,12-13,16H,7,10-11H2/t16-/m1/s1
InChIKeyZNAKJTYSQSMBGX-MRXNPFEDSA-N
XLogP3.27
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one (CID 177188686) is (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one is O=C1[C@@H](Cc2ccc(F)nc2)CCN1c1ccc(-c2ccncc2)nc1.
What is the InChIKey of (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one?
The InChIKey is ZNAKJTYSQSMBGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17FN4O/c21-19-4-1-14(12-24-19)11-16-7-10-25(20(16)26)17-2-3-18(23-13-17)15-5-8-22-9-6-15/h1-6,8-9,12-13,16H,7,10-11H2/t16-/m1/s1.
What are the key properties of (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one?
(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one has a molecular weight of 348.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 177188686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).