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

C22H24FN3O4 — CID 163953287

IUPACN-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC#C[C@](C)(CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C22H24FN3O4/c1-7-22(5,11-27)25-21(30)19(28)17-13(3)18(26(6)14(17)4)20(29)24-15-8-9-16(23)12(2)10-15/h1,8-10,27H,11H2,2-6H3,(H,24,29)(H,25,30)/t22-/m1/s1
InChIKeySBERTGHZNGHVFC-JOCHJYFZSA-N
MW413.45 g/mol
LogP2.02
Rot. Bonds6

About 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

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 (PubChem CID 163953287) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID163953287
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC#C[C@](C)(CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C22H24FN3O4/c1-7-22(5,11-27)25-21(30)19(28)17-13(3)18(26(6)14(17)4)20(29)24-15-8-9-16(23)12(2)10-15/h1,8-10,27H,11H2,2-6H3,(H,24,29)(H,25,30)/t22-/m1/s1
InChIKeySBERTGHZNGHVFC-JOCHJYFZSA-N
XLogP2.02
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320
[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
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
[(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)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
CID 159632092
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146450521
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
1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
CID 146450530
[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
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
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@](C)(CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.
What is the InChIKey of 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?
The InChIKey is SBERTGHZNGHVFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-7-22(5,11-27)25-21(30)19(28)17-13(3)18(26(6)14(17)4)20(29)24-15-8-9-16(23)12(2)10-15/h1,8-10,27H,11H2,2-6H3,(H,24,29)(H,25,30)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163953287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).