(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H23FN2O4 — CID 1323520

IUPAC(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H23FN2O4/c1-16(2)33-19-11-9-18(10-12-19)24(30)22-23(20-7-3-4-8-21(20)27)29(26(32)25(22)31)15-17-6-5-13-28-14-17/h3-14,16,23,30H,15H2,1-2H3/t23-/m1/s1
InChIKeyCTSJIMADNZEPSW-HSZRJFAPSA-N
MW446.48 g/mol
LogP4.63
Rot. Bonds6

About (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1323520) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1323520
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H23FN2O4/c1-16(2)33-19-11-9-18(10-12-19)24(30)22-23(20-7-3-4-8-21(20)27)29(26(32)25(22)31)15-17-6-5-13-28-14-17/h3-14,16,23,30H,15H2,1-2H3/t23-/m1/s1
InChIKeyCTSJIMADNZEPSW-HSZRJFAPSA-N
XLogP4.63
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3146584
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477474
(4Z)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6173810
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40916624
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130655
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5445900
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6160380
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6138917
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6070650
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3438819
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41000388

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1323520) is (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1.
What is the InChIKey of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CTSJIMADNZEPSW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-16(2)33-19-11-9-18(10-12-19)24(30)22-23(20-7-3-4-8-21(20)27)29(26(32)25(22)31)15-17-6-5-13-28-14-17/h3-14,16,23,30H,15H2,1-2H3/t23-/m1/s1.
What are the key properties of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 446.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1323520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).