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

C22H21FN4O4 — CID 155925320

IUPACN-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-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#N)c2)n(C)c1C
InChIInChI=1S/C22H21FN4O4/c1-6-22(4,11-28)26-21(31)19(29)17-12(2)18(27(5)13(17)3)20(30)25-15-7-8-16(23)14(9-15)10-24/h1,7-9,28H,11H2,2-5H3,(H,25,30)(H,26,31)/t22-/m0/s1
InChIKeyWLWGNQAYECJBIF-QFIPXVFZSA-N
MW424.43 g/mol
LogP1.59
Rot. Bonds6

About 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

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 (PubChem CID 155925320) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID155925320
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-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#N)c2)n(C)c1C
InChIInChI=1S/C22H21FN4O4/c1-6-22(4,11-28)26-21(31)19(29)17-12(2)18(27(5)13(17)3)20(30)25-15-7-8-16(23)14(9-15)10-24/h1,7-9,28H,11H2,2-5H3,(H,25,30)(H,26,31)/t22-/m0/s1
InChIKeyWLWGNQAYECJBIF-QFIPXVFZSA-N
XLogP1.59
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-(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)-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
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
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-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
CID 155204570
[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
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
[[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
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
CID 154685515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@@](C)(CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C.
What is the InChIKey of 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?
The InChIKey is WLWGNQAYECJBIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-6-22(4,11-28)26-21(31)19(29)17-12(2)18(27(5)13(17)3)20(30)25-15-7-8-16(23)14(9-15)10-24/h1,7-9,28H,11H2,2-5H3,(H,25,30)(H,26,31)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155925320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).