methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate

C22H25FN4O5 — CID 139551772

IUPACmethyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n1C
InChIInChI=1S/C22H25FN4O5/c1-11-16(19(29)25-14-7-8-15(23)13(9-14)10-24)12(2)27(5)17(11)18(28)20(30)26-22(3,4)21(31)32-6/h7-9,18,28H,1-6H3,(H,25,29)(H,26,30)
InChIKeySEIHFWJBYXWSPT-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.01
Rot. Bonds6

About methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate

methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate (PubChem CID 139551772) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate
PubChem CID139551772
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Namemethyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n1C
InChIInChI=1S/C22H25FN4O5/c1-11-16(19(29)25-14-7-8-15(23)13(9-14)10-24)12(2)27(5)17(11)18(28)20(30)26-22(3,4)21(31)32-6/h7-9,18,28H,1-6H3,(H,25,29)(H,26,30)
InChIKeySEIHFWJBYXWSPT-UHFFFAOYSA-N
XLogP2.01
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
CID 139551993
N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
CID 139533682
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)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide
CID 160962388
N-(3-cyano-4-fluorophenyl)-4-fluoro-1,2-dimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344283
2-bromo-N-(3-cyano-4-fluorophenyl)-5-methylbenzamide
CID 81004502
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate (CID 139551772) is methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)C(O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n1C.
What is the InChIKey of methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate?
The InChIKey is SEIHFWJBYXWSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-11-16(19(29)25-14-7-8-15(23)13(9-14)10-24)12(2)27(5)17(11)18(28)20(30)26-22(3,4)21(31)32-6/h7-9,18,28H,1-6H3,(H,25,29)(H,26,30).
What are the key properties of methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate?
methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate has a molecular weight of 444.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139551772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).