[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C25H22FN3O5 — CID 3931369

IUPAC[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccccc2F)c1C
InChIInChI=1S/C25H22FN3O5/c1-13-18(14(2)28-20(13)25(33)34-3)22(30)19-21(16-8-4-5-9-17(16)26)29(24(32)23(19)31)12-15-7-6-10-27-11-15/h4-11,21,28,30H,12H2,1-3H3
InChIKeyIFPTXMREFIGTKI-UHFFFAOYSA-N
MW463.47 g/mol
LogP1.80
Rot. Bonds5

About [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 3931369) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
PubChem CID3931369
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccccc2F)c1C
InChIInChI=1S/C25H22FN3O5/c1-13-18(14(2)28-20(13)25(33)34-3)22(30)19-21(16-8-4-5-9-17(16)26)29(24(32)23(19)31)12-15-7-6-10-27-11-15/h4-11,21,28,30H,12H2,1-3H3
InChIKeyIFPTXMREFIGTKI-UHFFFAOYSA-N
XLogP1.80
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.80
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

(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4683242
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6251920
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5129409
(4-fluorophenyl)-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4643894
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 4678931
[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3948498
methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837923
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4687777
methyl 4-[(E)-[2-(2-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 44658922
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3607190
methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98386992
[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3934984

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The IUPAC name of [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 3931369) is [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.
What is the SMILES notation for [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The canonical SMILES for [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is COC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccccc2F)c1C.
What is the InChIKey of [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The InChIKey is IFPTXMREFIGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-13-18(14(2)28-20(13)25(33)34-3)22(30)19-21(16-8-4-5-9-17(16)26)29(24(32)23(19)31)12-15-7-6-10-27-11-15/h4-11,21,28,30H,12H2,1-3H3.
What are the key properties of [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 463.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 3931369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).