5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane

C17H20ClFN2O3 — CID 143666924

IUPAC5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane
SMILESCC.CC(=O)c1c(Cl)c(C(=O)O)c(Nc2ccc(C)cc2F)n1C
InChIInChI=1S/C15H14ClFN2O3.C2H6/c1-7-4-5-10(9(17)6-7)18-14-11(15(21)22)12(16)13(8(2)20)19(14)3;1-2/h4-6,18H,1-3H3,(H,21,22);1-2H3
InChIKeyNDJPMWGPXUPSSM-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.80
Rot. Bonds4

About 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane

5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane (PubChem CID 143666924) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane
PubChem CID143666924
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane
SMILESCC.CC(=O)c1c(Cl)c(C(=O)O)c(Nc2ccc(C)cc2F)n1C
InChIInChI=1S/C15H14ClFN2O3.C2H6/c1-7-4-5-10(9(17)6-7)18-14-11(15(21)22)12(16)13(8(2)20)19(14)3;1-2/h4-6,18H,1-3H3,(H,21,22);1-2H3
InChIKeyNDJPMWGPXUPSSM-UHFFFAOYSA-N
XLogP4.80
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane with MolForge

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Related Compounds

ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971
6-(2-fluoro-4-methylanilino)-2,5-dimethyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylic acid
CID 126592205
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 143666994
2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride
CID 142476391
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
5-chloro-2-(2-fluoro-4-methylanilino)pyridine-4-carboxylic acid
CID 114919175
3-(2-fluoro-4-methylanilino)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbohydrazide
CID 123593181
5-chloro-6-(ethenylamino)-4-(2-fluoro-4-methylanilino)pyridine-3-carboxylic acid
CID 143414643
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane?
The IUPAC name of 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane (CID 143666924) is 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane.
What is the SMILES notation for 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane?
The canonical SMILES for 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane is CC.CC(=O)c1c(Cl)c(C(=O)O)c(Nc2ccc(C)cc2F)n1C.
What is the InChIKey of 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane?
The InChIKey is NDJPMWGPXUPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3.C2H6/c1-7-4-5-10(9(17)6-7)18-14-11(15(21)22)12(16)13(8(2)20)19(14)3;1-2/h4-6,18H,1-3H3,(H,21,22);1-2H3.
What are the key properties of 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane?
5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane has a molecular weight of 354.81 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane is sourced from PubChem (CID 143666924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).