(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H18FN3O3 — CID 1083236

IUPAC(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F
InChIInChI=1S/C23H18FN3O3/c1-14-4-5-17(11-18(14)24)21(28)19-20(16-6-9-25-10-7-16)27(23(30)22(19)29)13-15-3-2-8-26-12-15/h2-12,20,28H,13H2,1H3/t20-/m0/s1
InChIKeyGIGOQGRDNYCRJS-FQEVSTJZSA-N
MW403.41 g/mol
LogP3.55
Rot. Bonds4

About (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1083236) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1083236
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F
InChIInChI=1S/C23H18FN3O3/c1-14-4-5-17(11-18(14)24)21(28)19-20(16-6-9-25-10-7-16)27(23(30)22(19)29)13-15-3-2-8-26-12-15/h2-12,20,28H,13H2,1H3/t20-/m0/s1
InChIKeyGIGOQGRDNYCRJS-FQEVSTJZSA-N
XLogP3.55
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.55
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'}

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Related Compounds

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301966
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3438819
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448874
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108576615
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578220
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5444086
5-[4-(dimethylamino)phenyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5102289

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1083236) is (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F.
What is the InChIKey of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is GIGOQGRDNYCRJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-14-4-5-17(11-18(14)24)21(28)19-20(16-6-9-25-10-7-16)27(23(30)22(19)29)13-15-3-2-8-26-12-15/h2-12,20,28H,13H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 403.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1083236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).