1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C13H13N3O3 — CID 79325428

IUPAC1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cccc2C(=O)O)ccn1
InChIInChI=1S/C13H13N3O3/c1-9-7-10(4-5-14-9)15-12(17)8-16-6-2-3-11(16)13(18)19/h2-7H,8H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyGTUBRHYDPMTDLU-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325428) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325428
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cccc2C(=O)O)ccn1
InChIInChI=1S/C13H13N3O3/c1-9-7-10(4-5-14-9)15-12(17)8-16-6-2-3-11(16)13(18)19/h2-7H,8H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyGTUBRHYDPMTDLU-UHFFFAOYSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325105
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325609
1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 83170239
N-(2-methyl-4-pyridinyl)-3-oxo-3-phenylpropanamide
CID 110463363
1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107602542
1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323747
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323926
1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107595265
N-(2-methyl-4-pyridinyl)-2-phenoxyacetamide
CID 110756814
N-(2-methyl-4-pyridinyl)butanamide
CID 78910950
2-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethoxy]acetic acid
CID 79235104

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325428) is 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is Cc1cc(NC(=O)Cn2cccc2C(=O)O)ccn1.
What is the InChIKey of 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is GTUBRHYDPMTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-7-10(4-5-14-9)15-12(17)8-16-6-2-3-11(16)13(18)19/h2-7H,8H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).