N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C24H24F2N4O3 — CID 158270797

IUPACN-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC=CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)CC(F)(F)C1
InChIInChI=1S/C24H24F2N4O3/c1-6-23(11-24(25,26)12-23)29-22(33)20(31)18-14(3)19(30(5)15(18)4)21(32)28-17-8-7-13(2)16(9-17)10-27/h6-9H,1,11-12H2,2-5H3,(H,28,32)(H,29,33)
InChIKeyPNIYXMNYYRHHKC-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.73
Rot. Bonds6

About N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 158270797) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID158270797
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC NameN-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC=CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)CC(F)(F)C1
InChIInChI=1S/C24H24F2N4O3/c1-6-23(11-24(25,26)12-23)29-22(33)20(31)18-14(3)19(30(5)15(18)4)21(32)28-17-8-7-13(2)16(9-17)10-27/h6-9H,1,11-12H2,2-5H3,(H,28,32)(H,29,33)
InChIKeyPNIYXMNYYRHHKC-UHFFFAOYSA-N
XLogP3.73
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.73
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'}

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Related Compounds

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
3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
CID 159803165
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 157097904
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
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-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-[[(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
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-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 161064296

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 158270797) is N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is C=CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)CC(F)(F)C1.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is PNIYXMNYYRHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-6-23(11-24(25,26)12-23)29-22(33)20(31)18-14(3)19(30(5)15(18)4)21(32)28-17-8-7-13(2)16(9-17)10-27/h6-9H,1,11-12H2,2-5H3,(H,28,32)(H,29,33).
What are the key properties of N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 158270797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).