2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid

C13H9F3N2O3 — CID 82876120

IUPAC2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cc(F)c(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C13H9F3N2O3/c1-5-10(13(20)21)9(4-17-5)18-12(19)6-2-7(14)11(16)8(15)3-6/h2-4,17H,1H3,(H,18,19)(H,20,21)
InChIKeyGYACWBMHMLVYDD-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.69
Rot. Bonds3

About 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid

2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82876120) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82876120
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cc(F)c(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C13H9F3N2O3/c1-5-10(13(20)21)9(4-17-5)18-12(19)6-2-7(14)11(16)8(15)3-6/h2-4,17H,1H3,(H,18,19)(H,20,21)
InChIKeyGYACWBMHMLVYDD-UHFFFAOYSA-N
XLogP2.69
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881402
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
2-methyl-4-(pyrimidine-5-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 102921653
4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881232
2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82881145
4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484
4-[[3-(methoxymethyl)benzoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82875992
4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880433
4-(2,2-dimethylpropanoylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880578
4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107731449
4-[(2,5-dibromothiophene-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107949461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82876120) is 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2cc(F)c(F)c(F)c2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is GYACWBMHMLVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-5-10(13(20)21)9(4-17-5)18-12(19)6-2-7(14)11(16)8(15)3-6/h2-4,17H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82876120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).