N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide

C24H24N4O4 — CID 155705769

IUPACN-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
SMILESCC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)COC1
InChIInChI=1S/C24H24N4O4/c1-6-9-24(12-32-13-24)27-23(31)21(29)19-15(3)20(28(5)16(19)4)22(30)26-18-8-7-14(2)17(10-18)11-25/h7-8,10H,12-13H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyOESIBFBNBLNALU-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.17
Rot. Bonds5

About N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide

N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide (PubChem CID 155705769) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
PubChem CID155705769
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC NameN-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
SMILESCC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)COC1
InChIInChI=1S/C24H24N4O4/c1-6-9-24(12-32-13-24)27-23(31)21(29)19-15(3)20(28(5)16(19)4)22(30)26-18-8-7-14(2)17(10-18)11-25/h7-8,10H,12-13H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyOESIBFBNBLNALU-UHFFFAOYSA-N
XLogP2.17
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 139533650
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
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)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 139551657
N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155625947
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
[[2-[5-[(3-cyano-4-fluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]-(3-ethynyloxetan-3-yl)amino]methyl 2,2-dimethylpropanoate
CID 155169333

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide?
The IUPAC name of 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) is N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide is CC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)c3)n(C)c2C)COC1.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide?
The InChIKey is OESIBFBNBLNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-6-9-24(12-32-13-24)27-23(31)21(29)19-15(3)20(28(5)16(19)4)22(30)26-18-8-7-14(2)17(10-18)11-25/h7-8,10H,12-13H2,1-5H3,(H,26,30)(H,27,31).
What are the key properties of N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide?
N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 155705769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).