1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one

C23H23FN6O — CID 166636321

IUPAC1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
SMILESO=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(-c2cccnc2F)c1
InChIInChI=1S/C23H23FN6O/c24-22-20(6-2-7-25-22)17-4-1-5-18(14-17)30-16-19(15-21(30)31)28-10-12-29(13-11-28)23-26-8-3-9-27-23/h1-9,14,19H,10-13,15-16H2
InChIKeyBAADUUTZIXTYBE-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.61
Rot. Bonds4

About 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one

1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 166636321) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID166636321
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
SMILESO=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(-c2cccnc2F)c1
InChIInChI=1S/C23H23FN6O/c24-22-20(6-2-7-25-22)17-4-1-5-18(14-17)30-16-19(15-21(30)31)28-10-12-29(13-11-28)23-26-8-3-9-27-23/h1-9,14,19H,10-13,15-16H2
InChIKeyBAADUUTZIXTYBE-UHFFFAOYSA-N
XLogP2.61
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
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-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one (CID 166636321) is 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one is O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(-c2cccnc2F)c1.
What is the InChIKey of 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is BAADUUTZIXTYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-22-20(6-2-7-25-22)17-4-1-5-18(14-17)30-16-19(15-21(30)31)28-10-12-29(13-11-28)23-26-8-3-9-27-23/h1-9,14,19H,10-13,15-16H2.
What are the key properties of 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 418.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 166636321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).