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

C23H21ClFN3O3 — CID 161441625

IUPAC5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
SMILESC=CC1(CC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2Cl)CCC1
InChIInChI=1S/C23H21ClFN3O3/c1-4-23(8-5-9-23)11-17(29)20(30)18-13(2)19(28(3)21(18)24)22(31)27-15-6-7-16(25)14(10-15)12-26/h4,6-7,10H,1,5,8-9,11H2,2-3H3,(H,27,31)
InChIKeyZIRVDLQCRTXSTM-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.75
Rot. Bonds7

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

5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 161441625) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
PubChem CID161441625
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
SMILESC=CC1(CC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2Cl)CCC1
InChIInChI=1S/C23H21ClFN3O3/c1-4-23(8-5-9-23)11-17(29)20(30)18-13(2)19(28(3)21(18)24)22(31)27-15-6-7-16(25)14(10-15)12-26/h4,6-7,10H,1,5,8-9,11H2,2-3H3,(H,27,31)
InChIKeyZIRVDLQCRTXSTM-UHFFFAOYSA-N
XLogP4.75
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.75
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'}

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Related Compounds

5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 157097904
3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
CID 159803165
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
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-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-[[1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 155705745
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
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
N-(3-cyano-4-fluorophenyl)-4-[2-[[(3S)-5-hydroxypent-1-yn-3-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155204565
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide (CID 161441625) is 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide is C=CC1(CC(=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-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide?
The InChIKey is ZIRVDLQCRTXSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-4-23(8-5-9-23)11-17(29)20(30)18-13(2)19(28(3)21(18)24)22(31)27-15-6-7-16(25)14(10-15)12-26/h4,6-7,10H,1,5,8-9,11H2,2-3H3,(H,27,31).
What are the key properties of 5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide?
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 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-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 161441625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).