[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C24H22FN3O3 — CID 9381374

IUPAC[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1F
InChIInChI=1S/C24H22FN3O3/c1-15-9-10-19(11-21(15)25)24(30)31-14-22(29)27-23-20(12-26)16(2)17(3)28(23)13-18-7-5-4-6-8-18/h4-11H,13-14H2,1-3H3,(H,27,29)
InChIKeyDGPFTKJNTHQRNO-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.27
Rot. Bonds6

About [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9381374) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9381374
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1F
InChIInChI=1S/C24H22FN3O3/c1-15-9-10-19(11-21(15)25)24(30)31-14-22(29)27-23-20(12-26)16(2)17(3)28(23)13-18-7-5-4-6-8-18/h4-11H,13-14H2,1-3H3,(H,27,29)
InChIKeyDGPFTKJNTHQRNO-UHFFFAOYSA-N
XLogP4.27
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9381374) is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1F.
What is the InChIKey of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is DGPFTKJNTHQRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-15-9-10-19(11-21(15)25)24(30)31-14-22(29)27-23-20(12-26)16(2)17(3)28(23)13-18-7-5-4-6-8-18/h4-11H,13-14H2,1-3H3,(H,27,29).
What are the key properties of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 419.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9381374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).