2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid

C18H14F2N2O4 — CID 146512538

IUPAC2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
SMILESC#CCn1c(C)c(C(=O)C(=O)O)c(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O4/c1-4-7-22-10(3)14(16(23)18(25)26)9(2)15(22)17(24)21-11-5-6-12(19)13(20)8-11/h1,5-6,8H,7H2,2-3H3,(H,21,24)(H,25,26)
InChIKeyHBTFRXNUEYZEFC-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.54
Rot. Bonds5

About 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid

2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid (PubChem CID 146512538) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
PubChem CID146512538
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
SMILESC#CCn1c(C)c(C(=O)C(=O)O)c(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O4/c1-4-7-22-10(3)14(16(23)18(25)26)9(2)15(22)17(24)21-11-5-6-12(19)13(20)8-11/h1,5-6,8H,7H2,2-3H3,(H,21,24)(H,25,26)
InChIKeyHBTFRXNUEYZEFC-UHFFFAOYSA-N
XLogP2.54
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
CID 146512539
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid
CID 142295211
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
CID 130421398
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
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-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid (CID 146512538) is 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid is C#CCn1c(C)c(C(=O)C(=O)O)c(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid?
The InChIKey is HBTFRXNUEYZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c1-4-7-22-10(3)14(16(23)18(25)26)9(2)15(22)17(24)21-11-5-6-12(19)13(20)8-11/h1,5-6,8H,7H2,2-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid?
2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid has a molecular weight of 360.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 146512538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).