(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H24FN3O5S — CID 6242855

IUPAC(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccncc2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H24FN3O5S/c28-21-7-3-19(4-8-21)24-23(26(33)27(34)31(24)17-18-11-13-29-14-12-18)25(32)20-5-9-22(10-6-20)37(35,36)30-15-1-2-16-30/h3-14,24,32H,1-2,15-17H2/b25-23+
InChIKeyCIMQTXOVMBNDOJ-WJTDDFOZSA-N
MW521.57 g/mol
LogP3.63
Rot. Bonds6

About (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6242855) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6242855
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccncc2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H24FN3O5S/c28-21-7-3-19(4-8-21)24-23(26(33)27(34)31(24)17-18-11-13-29-14-12-18)25(32)20-5-9-22(10-6-20)37(35,36)30-15-1-2-16-30/h3-14,24,32H,1-2,15-17H2/b25-23+
InChIKeyCIMQTXOVMBNDOJ-WJTDDFOZSA-N
XLogP3.63
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640954
4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4623950
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41034869
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642960
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642962
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73259925
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277196
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1015216
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108712405

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 6242855) is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccncc2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CIMQTXOVMBNDOJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c28-21-7-3-19(4-8-21)24-23(26(33)27(34)31(24)17-18-11-13-29-14-12-18)25(32)20-5-9-22(10-6-20)37(35,36)30-15-1-2-16-30/h3-14,24,32H,1-2,15-17H2/b25-23+.
What are the key properties of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 521.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6242855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).