3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C16H18FN3O3 — CID 168558657

IUPAC3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)ccc2N2CCCC2)C(=O)N1CCO
InChIInChI=1S/C16H18FN3O3/c17-11-3-4-14(19-5-1-2-6-19)12(9-11)18-13-10-15(22)20(7-8-21)16(13)23/h3-4,9-10,18,21H,1-2,5-8H2
InChIKeySMPYPUUDKCHEBX-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.08
Rot. Bonds5

About 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558657) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558657
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)ccc2N2CCCC2)C(=O)N1CCO
InChIInChI=1S/C16H18FN3O3/c17-11-3-4-14(19-5-1-2-6-19)12(9-11)18-13-10-15(22)20(7-8-21)16(13)23/h3-4,9-10,18,21H,1-2,5-8H2
InChIKeySMPYPUUDKCHEBX-UHFFFAOYSA-N
XLogP1.08
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-(3-fluoro-2-piperidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558086
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
3-[5-fluoro-2-(4-methoxyphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559093
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione
CID 168557787
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558894
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558657) is 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(F)ccc2N2CCCC2)C(=O)N1CCO.
What is the InChIKey of 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is SMPYPUUDKCHEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c17-11-3-4-14(19-5-1-2-6-19)12(9-11)18-13-10-15(22)20(7-8-21)16(13)23/h3-4,9-10,18,21H,1-2,5-8H2.
What are the key properties of 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 319.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).