2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid

C13H13N3O3 — CID 82881481

IUPAC2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)Cc2cccnc2)c1C(=O)O
InChIInChI=1S/C13H13N3O3/c1-8-12(13(18)19)10(7-15-8)16-11(17)5-9-3-2-4-14-6-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyDYPNTMXWSVEILS-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.60
Rot. Bonds4

About 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid

2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82881481) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82881481
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)Cc2cccnc2)c1C(=O)O
InChIInChI=1S/C13H13N3O3/c1-8-12(13(18)19)10(7-15-8)16-11(17)5-9-3-2-4-14-6-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyDYPNTMXWSVEILS-UHFFFAOYSA-N
XLogP1.60
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[[2-(4-methylphenyl)acetyl]amino]-1H-pyrrole-3-carboxylic acid
CID 82880342
4-[[2-(3-hydroxyphenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880268
4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877305
4-[[2-(2-chlorophenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881248
2-methyl-4-(pyridin-3-ylsulfonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880941
4-bromo-2-[(2-pyridin-3-ylacetyl)amino]benzoic acid
CID 62691044
CID 66868100
CID 66868100
2-methyl-4-(pyrimidine-5-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 102921653
N-(2-bromo-3-pyridinyl)-2-pyridin-3-ylacetamide
CID 103819165
2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)acetamide
CID 110697139
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877147
2-methyl-4-[[2-(2-methylphenoxy)acetyl]amino]-1H-pyrrole-3-carboxylic acid
CID 82876118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82881481) is 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)Cc2cccnc2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is DYPNTMXWSVEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-12(13(18)19)10(7-15-8)16-11(17)5-9-3-2-4-14-6-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).