N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide

C17H19FIN3O4 — CID 90858470

IUPACN-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide
SMILESCC(=O)N(OCCO)C(=O)c1c(C)cn(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H19FIN3O4/c1-10-9-21(3)16(20-14-5-4-12(19)8-13(14)18)15(10)17(25)22(11(2)24)26-7-6-23/h4-5,8-9,20,23H,6-7H2,1-3H3
InChIKeyIJXLWVQXDVQYFX-UHFFFAOYSA-N
MW475.26 g/mol
LogP2.73
Rot. Bonds6

About N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide

N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide (PubChem CID 90858470) has the molecular formula C17H19FIN3O4 and a molecular weight of 475.26 g/mol. Its IUPAC name is N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide
PubChem CID90858470
Molecular FormulaC17H19FIN3O4
Molecular Weight475.26 g/mol
Exact Mass475.04
IUPAC NameN-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide
SMILESCC(=O)N(OCCO)C(=O)c1c(C)cn(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H19FIN3O4/c1-10-9-21(3)16(20-14-5-4-12(19)8-13(14)18)15(10)17(25)22(11(2)24)26-7-6-23/h4-5,8-9,20,23H,6-7H2,1-3H3
InChIKeyIJXLWVQXDVQYFX-UHFFFAOYSA-N
XLogP2.73
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
CID 143666929
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 67523092
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
N-[(2R)-2,4-dihydroxybutoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124822
4-(2-fluoro-4-iodoanilino)-1,3,5-trimethylpyridin-2-one
CID 122606005
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
N'-(2-fluoro-4-iodophenyl)-2-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carbohydrazide
CID 142791554
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide (CID 90858470) is N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide is CC(=O)N(OCCO)C(=O)c1c(C)cn(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide?
The InChIKey is IJXLWVQXDVQYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN3O4/c1-10-9-21(3)16(20-14-5-4-12(19)8-13(14)18)15(10)17(25)22(11(2)24)26-7-6-23/h4-5,8-9,20,23H,6-7H2,1-3H3.
What are the key properties of N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide?
N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide has a molecular weight of 475.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 90858470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).