5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid

C14H11F2IN2O3 — CID 25188086

IUPAC5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
SMILESCC(=O)c1c(F)c(C(=O)O)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C14H11F2IN2O3/c1-6(20)12-11(16)10(14(21)22)13(19(12)2)18-9-4-3-7(17)5-8(9)15/h3-5,18H,1-2H3,(H,21,22)
InChIKeyUSGMSBMFIPIFPP-UHFFFAOYSA-N
MW420.15 g/mol
LogP3.55
Rot. Bonds4

About 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid

5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid (PubChem CID 25188086) has the molecular formula C14H11F2IN2O3 and a molecular weight of 420.15 g/mol. Its IUPAC name is 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
PubChem CID25188086
Molecular FormulaC14H11F2IN2O3
Molecular Weight420.15 g/mol
Exact Mass419.98
IUPAC Name5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
SMILESCC(=O)c1c(F)c(C(=O)O)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C14H11F2IN2O3/c1-6(20)12-11(16)10(14(21)22)13(19(12)2)18-9-4-3-7(17)5-8(9)15/h3-5,18H,1-2H3,(H,21,22)
InChIKeyUSGMSBMFIPIFPP-UHFFFAOYSA-N
XLogP3.55
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane
CID 143666924
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971
2-fluoro-6-(2-fluoro-4-iodoanilino)benzoic acid
CID 169274158
6-(2-fluoro-4-iodoanilino)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylic acid
CID 67512258
1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 67156929
6-(2-fluoro-4-iodoanilino)-5-(furan-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25109796
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 59596445
N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide
CID 90858470
1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
CID 143666929

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid (CID 25188086) is 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid is CC(=O)c1c(F)c(C(=O)O)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid?
The InChIKey is USGMSBMFIPIFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2IN2O3/c1-6(20)12-11(16)10(14(21)22)13(19(12)2)18-9-4-3-7(17)5-8(9)15/h3-5,18H,1-2H3,(H,21,22).
What are the key properties of 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid?
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid has a molecular weight of 420.15 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 25188086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).