1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide

C22H28FN3O4 — CID 146450530

IUPAC1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
SMILESCCn1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)c1C(=O)C(=O)NC(C)(C)CO
InChIInChI=1S/C22H28FN3O4/c1-7-26-14(4)17(20(29)24-15-8-9-16(23)12(2)10-15)13(3)18(26)19(28)21(30)25-22(5,6)11-27/h8-10,27H,7,11H2,1-6H3,(H,24,29)(H,25,30)
InChIKeyJYEIWFSKXJGOJI-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.89
Rot. Bonds7

About 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide

1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide (PubChem CID 146450530) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
PubChem CID146450530
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
SMILESCCn1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)c1C(=O)C(=O)NC(C)(C)CO
InChIInChI=1S/C22H28FN3O4/c1-7-26-14(4)17(20(29)24-15-8-9-16(23)12(2)10-15)13(3)18(26)19(28)21(30)25-22(5,6)11-27/h8-10,27H,7,11H2,1-6H3,(H,24,29)(H,25,30)
InChIKeyJYEIWFSKXJGOJI-UHFFFAOYSA-N
XLogP2.89
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide 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 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide (CID 146450530) is 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide is CCn1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)c1C(=O)C(=O)NC(C)(C)CO.
What is the InChIKey of 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?
The InChIKey is JYEIWFSKXJGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-7-26-14(4)17(20(29)24-15-8-9-16(23)12(2)10-15)13(3)18(26)19(28)21(30)25-22(5,6)11-27/h8-10,27H,7,11H2,1-6H3,(H,24,29)(H,25,30).
What are the key properties of 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?
1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).