[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate

C22H20F4N3O7P-2 — CID 155705760

IUPAC[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate
SMILESC#CC(C)(COP(=O)([O-])[O-])NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)n(C)c1C
InChIInChI=1S/C22H22F4N3O7P/c1-6-21(4,10-36-37(33,34)35)28-20(32)18(30)16-11(2)17(29(5)12(16)3)19(31)27-13-7-8-15(23)14(9-13)22(24,25)26/h1,7-9H,10H2,2-5H3,(H,27,31)(H,28,32)(H2,33,34,35)/p-2
InChIKeyIKRMSQMTQRHBKS-UHFFFAOYSA-L
MW545.38 g/mol
LogP1.59
Rot. Bonds8

About [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate

[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate (PubChem CID 155705760) has the molecular formula C22H20F4N3O7P-2 and a molecular weight of 545.38 g/mol. Its IUPAC name is [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate.

Molecular Properties

Compound Name[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate
PubChem CID155705760
Molecular FormulaC22H20F4N3O7P-2
Molecular Weight545.38 g/mol
Exact Mass545.10
IUPAC Name[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate
SMILESC#CC(C)(COP(=O)([O-])[O-])NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)n(C)c1C
InChIInChI=1S/C22H22F4N3O7P/c1-6-21(4,10-36-37(33,34)35)28-20(32)18(30)16-11(2)17(29(5)12(16)3)19(31)27-13-7-8-15(23)14(9-13)22(24,25)26/h1,7-9H,10H2,2-5H3,(H,27,31)(H,28,32)(H2,33,34,35)/p-2
InChIKeyIKRMSQMTQRHBKS-UHFFFAOYSA-L
XLogP1.59
TPSA152.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
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-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 157097908
4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 163759682
ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954016
[(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate
CID 157322339
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
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-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
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)-4-[2-[[(3S)-5-hydroxypent-1-yn-3-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155204565

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate?
The IUPAC name of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate (CID 155705760) is [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate.
What is the SMILES notation for [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate?
The canonical SMILES for [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate is C#CC(C)(COP(=O)([O-])[O-])NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)n(C)c1C.
What is the InChIKey of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate?
The InChIKey is IKRMSQMTQRHBKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H22F4N3O7P/c1-6-21(4,10-36-37(33,34)35)28-20(32)18(30)16-11(2)17(29(5)12(16)3)19(31)27-13-7-8-15(23)14(9-13)22(24,25)26/h1,7-9H,10H2,2-5H3,(H,27,31)(H,28,32)(H2,33,34,35)/p-2.
What are the key properties of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate?
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate has a molecular weight of 545.38 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate is sourced from PubChem (CID 155705760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).