3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide

C24H22ClF2N3O3 — CID 159803165

IUPAC3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESC=CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)CC(F)(F)C1
InChIInChI=1S/C24H22ClF2N3O3/c1-5-23(11-24(26,27)12-23)9-17(31)21(32)18-14(3)30(4)20(19(18)25)22(33)29-16-7-6-13(2)15(8-16)10-28/h5-8H,1,9,11-12H2,2-4H3,(H,29,33)
InChIKeyPLGWVDRZVQWZPX-UHFFFAOYSA-N
MW473.91 g/mol
LogP5.16
Rot. Bonds7

About 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide

3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 159803165) has the molecular formula C24H22ClF2N3O3 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
PubChem CID159803165
Molecular FormulaC24H22ClF2N3O3
Molecular Weight473.91 g/mol
Exact Mass473.13
IUPAC Name3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESC=CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)CC(F)(F)C1
InChIInChI=1S/C24H22ClF2N3O3/c1-5-23(11-24(26,27)12-23)9-17(31)21(32)18-14(3)30(4)20(19(18)25)22(33)29-16-7-6-13(2)15(8-16)10-28/h5-8H,1,9,11-12H2,2-4H3,(H,29,33)
InChIKeyPLGWVDRZVQWZPX-UHFFFAOYSA-N
XLogP5.16
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.91
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-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

3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(3,3-difluoro-1-prop-1-ynylcyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide;3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide;N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-3-(3-prop-1-ynyloxetan-3-yl)propanoyl]pyrrole-2-carboxamide;4-[3-(1-ethynyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-3-fluoro-N-(4-fluoro-3-isocyanophenyl)-1,5-dimethylpyrrole-2-carboxamide;4-[3-(3-ethynyloxetan-3-yl)-2-oxopropanoyl]-3-fluoro-N-(4-fluoro-3-isocyanophenyl)-1,5-dimethylpyrrole-2-carboxamide
CID 159803161
N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 158270797
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
CID 161441625
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 159115001
N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155705769
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
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
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 157097904
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
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide (CID 159803165) is 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide is C=CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)CC(F)(F)C1.
What is the InChIKey of 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is PLGWVDRZVQWZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O3/c1-5-23(11-24(26,27)12-23)9-17(31)21(32)18-14(3)30(4)20(19(18)25)22(33)29-16-7-6-13(2)15(8-16)10-28/h5-8H,1,9,11-12H2,2-4H3,(H,29,33).
What are the key properties of 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide?
3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 473.91 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 159803165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).