1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one

C22H27FN6O — CID 166636364

IUPAC1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
SMILESO=C1CC(N2CCN(c3ncccn3)CC2)CN1c1ccc(N2CC[C@H](F)C2)cc1
InChIInChI=1S/C22H27FN6O/c23-17-6-9-28(15-17)18-2-4-19(5-3-18)29-16-20(14-21(29)30)26-10-12-27(13-11-26)22-24-7-1-8-25-22/h1-5,7-8,17,20H,6,9-16H2/t17-,20?/m0/s1
InChIKeyCEUMDCGQJPQNNK-DIMJTDRSSA-N
MW410.50 g/mol
LogP1.95
Rot. Bonds4

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

1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 166636364) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID166636364
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
SMILESO=C1CC(N2CCN(c3ncccn3)CC2)CN1c1ccc(N2CC[C@H](F)C2)cc1
InChIInChI=1S/C22H27FN6O/c23-17-6-9-28(15-17)18-2-4-19(5-3-18)29-16-20(14-21(29)30)26-10-12-27(13-11-26)22-24-7-1-8-25-22/h1-5,7-8,17,20H,6,9-16H2/t17-,20?/m0/s1
InChIKeyCEUMDCGQJPQNNK-DIMJTDRSSA-N
XLogP1.95
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one (CID 166636364) is 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one is O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1ccc(N2CC[C@H](F)C2)cc1.
What is the InChIKey of 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is CEUMDCGQJPQNNK-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H27FN6O/c23-17-6-9-28(15-17)18-2-4-19(5-3-18)29-16-20(14-21(29)30)26-10-12-27(13-11-26)22-24-7-1-8-25-22/h1-5,7-8,17,20H,6,9-16H2/t17-,20?/m0/s1.
What are the key properties of 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 410.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 166636364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).