5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide

C22H20ClFN4O3 — CID 157097904

IUPAC5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
SMILESC=CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2Cl)CCC1
InChIInChI=1S/C22H20ClFN4O3/c1-4-22(8-5-9-22)27-21(31)18(29)16-12(2)17(28(3)19(16)23)20(30)26-14-6-7-15(24)13(10-14)11-25/h4,6-7,10H,1,5,8-9H2,2-3H3,(H,26,30)(H,27,31)
InChIKeyOOELVYNERXAMJZ-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.66
Rot. Bonds6

About 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide

5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 157097904) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
PubChem CID157097904
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
SMILESC=CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2Cl)CCC1
InChIInChI=1S/C22H20ClFN4O3/c1-4-22(8-5-9-22)27-21(31)18(29)16-12(2)17(28(3)19(16)23)20(30)26-14-6-7-15(24)13(10-14)11-25/h4,6-7,10H,1,5,8-9H2,2-3H3,(H,26,30)(H,27,31)
InChIKeyOOELVYNERXAMJZ-UHFFFAOYSA-N
XLogP3.66
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide 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

5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
CID 161441625
N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 158270797
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230
5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 159115001
3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 121409824
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 155705745
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 139533650
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 172760744
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
CID 155204570

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (CID 157097904) is 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is C=CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2Cl)CCC1.
What is the InChIKey of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?
The InChIKey is OOELVYNERXAMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-4-22(8-5-9-22)27-21(31)18(29)16-12(2)17(28(3)19(16)23)20(30)26-14-6-7-15(24)13(10-14)11-25/h4,6-7,10H,1,5,8-9H2,2-3H3,(H,26,30)(H,27,31).
What are the key properties of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 157097904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).