5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide

C22H18ClFN4O3 — CID 24598932

IUPAC5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
SMILESCc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2C(N)=O)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H18ClFN4O3/c1-12-13(2)28(16-5-3-4-15(24)9-16)22(18(12)10-25)27-20(29)11-31-19-7-6-14(23)8-17(19)21(26)30/h3-9H,11H2,1-2H3,(H2,26,30)(H,27,29)
InChIKeyOUAAORWSTZTVJM-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.87
Rot. Bonds6

About 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide

5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide (PubChem CID 24598932) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
PubChem CID24598932
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
SMILESCc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2C(N)=O)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H18ClFN4O3/c1-12-13(2)28(16-5-3-4-15(24)9-16)22(18(12)10-25)27-20(29)11-31-19-7-6-14(23)8-17(19)21(26)30/h3-9H,11H2,1-2H3,(H2,26,30)(H,27,29)
InChIKeyOUAAORWSTZTVJM-UHFFFAOYSA-N
XLogP3.87
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24521788
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 16797438
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate
CID 100716722
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9462365
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
5-chloro-2-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide
CID 7893868
5-chloro-2-[2-oxo-2-(2,3,4-trifluoroanilino)ethoxy]benzamide
CID 7893862
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 24584745

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide?
The IUPAC name of 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide (CID 24598932) is 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide.
What is the SMILES notation for 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide?
The canonical SMILES for 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide is Cc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2C(N)=O)n(-c2cccc(F)c2)c1C.
What is the InChIKey of 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide?
The InChIKey is OUAAORWSTZTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12-13(2)28(16-5-3-4-15(24)9-16)22(18(12)10-25)27-20(29)11-31-19-7-6-14(23)8-17(19)21(26)30/h3-9H,11H2,1-2H3,(H2,26,30)(H,27,29).
What are the key properties of 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide?
5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide has a molecular weight of 440.86 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 24598932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).