3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C24H21FN6O2 — CID 110543503

IUPAC3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCN(c3ncccn3)CC2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C24H21FN6O2/c25-18-7-5-17(6-8-18)20-21(23(33)31(22(20)32)16-19-4-1-2-9-26-19)29-12-14-30(15-13-29)24-27-10-3-11-28-24/h1-11H,12-16H2
InChIKeyJKEYUQACTJJJAB-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.11
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110543503) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110543503
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCN(c3ncccn3)CC2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C24H21FN6O2/c25-18-7-5-17(6-8-18)20-21(23(33)31(22(20)32)16-19-4-1-2-9-26-19)29-12-14-30(15-13-29)24-27-10-3-11-28-24/h1-11H,12-16H2
InChIKeyJKEYUQACTJJJAB-UHFFFAOYSA-N
XLogP2.11
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543515
3-morpholin-4-yl-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110559143
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572162
1-(2-fluorophenyl)-3-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544804
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110556060
3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543517
3-morpholin-4-yl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576493
3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572908
3-(4-chlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110569396
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
1,3-bis(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544647

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110543503) is 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is O=C1C(c2ccc(F)cc2)=C(N2CCN(c3ncccn3)CC2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is JKEYUQACTJJJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-18-7-5-17(6-8-18)20-21(23(33)31(22(20)32)16-19-4-1-2-9-26-19)29-12-14-30(15-13-29)24-27-10-3-11-28-24/h1-11H,12-16H2.
What are the key properties of 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 444.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110543503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).