4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C24H28FN2O6P — CID 163759682

IUPAC4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC#CC(C)(COP(=C)(O)O)CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C24H28FN2O6P/c1-8-24(5,13-33-34(7,31)32)12-19(28)22(29)20-15(3)21(27(6)16(20)4)23(30)26-17-9-10-18(25)14(2)11-17/h1,9-11,31-32H,7,12-13H2,2-6H3,(H,26,30)
InChIKeyVPHUHZRKTRNUDG-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.32
Rot. Bonds9

About 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 163759682) has the molecular formula C24H28FN2O6P and a molecular weight of 490.47 g/mol. Its IUPAC name is 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID163759682
Molecular FormulaC24H28FN2O6P
Molecular Weight490.47 g/mol
Exact Mass490.17
IUPAC Name4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC#CC(C)(COP(=C)(O)O)CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C24H28FN2O6P/c1-8-24(5,13-33-34(7,31)32)12-19(28)22(29)20-15(3)21(27(6)16(20)4)23(30)26-17-9-10-18(25)14(2)11-17/h1,9-11,31-32H,7,12-13H2,2-6H3,(H,26,30)
InChIKeyVPHUHZRKTRNUDG-UHFFFAOYSA-N
XLogP3.32
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[(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
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-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
CID 159632092
[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
[2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] 2-amino-3-methylbutanoate;[2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] phosphate;N-(4-fluoro-3-isocyanophenyl)-4-[4-(3H-indol-6-yl)-4-methyl-2-oxopentanoyl]-1,3,5-trimethylpyrrole-2-carboxamide;N-(4-fluoro-3-isocyanophenyl)-1,3,5-trimethyl-4-[4-methyl-2-oxo-4-(6-oxocyclohexa-1,3-dien-1-yl)pentanoyl]pyrrole-2-carboxamide;N-(4-fluoro-3-methylphenyl)-4-[4-(3H-indol-6-yl)-4-methyl-2-oxopentanoyl]-1,3,5-trimethylpyrrole-2-carboxamide;N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-2-oxo-4-(6-oxocyclohexa-1,3-dien-1-yl)pentanoyl]pyrrole-2-carboxamide;methane
CID 163679704
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
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
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
CID 156847739
methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
CID 160686469
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of 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) is 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide is C#CC(C)(COP(=C)(O)O)CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.
What is the InChIKey of 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is VPHUHZRKTRNUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN2O6P/c1-8-24(5,13-33-34(7,31)32)12-19(28)22(29)20-15(3)21(27(6)16(20)4)23(30)26-17-9-10-18(25)14(2)11-17/h1,9-11,31-32H,7,12-13H2,2-6H3,(H,26,30).
What are the key properties of 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 163759682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).