[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C26H26FN3O5 — CID 24521503

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H26FN3O5/c1-5-34-22-11-8-19(12-23(22)33-4)26(32)35-15-24(31)29-25-21(13-28)16(2)17(3)30(25)14-18-6-9-20(27)10-7-18/h6-12H,5,14-15H2,1-4H3,(H,29,31)
InChIKeyFXHXNOYUJUUGFJ-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.37
Rot. Bonds9

About [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 24521503) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID24521503
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H26FN3O5/c1-5-34-22-11-8-19(12-23(22)33-4)26(32)35-15-24(31)29-25-21(13-28)16(2)17(3)30(25)14-18-6-9-20(27)10-7-18/h6-12H,5,14-15H2,1-4H3,(H,29,31)
InChIKeyFXHXNOYUJUUGFJ-UHFFFAOYSA-N
XLogP4.37
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 24520888
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16571164
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 24520895
[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 9474720
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 27011810
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994062
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 24521034
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 24521503) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is FXHXNOYUJUUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-5-34-22-11-8-19(12-23(22)33-4)26(32)35-15-24(31)29-25-21(13-28)16(2)17(3)30(25)14-18-6-9-20(27)10-7-18/h6-12H,5,14-15H2,1-4H3,(H,29,31).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 479.51 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 24521503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).