1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C13H12BrN3O3 — CID 83170239

IUPAC1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1cc(Br)cnc1NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-8-5-9(14)6-15-12(8)16-11(18)7-17-4-2-3-10(17)13(19)20/h2-6H,7H2,1H3,(H,19,20)(H,15,16,18)
InChIKeySERWVFWMIYELGQ-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 83170239) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID83170239
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1cc(Br)cnc1NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-8-5-9(14)6-15-12(8)16-11(18)7-17-4-2-3-10(17)13(19)20/h2-6H,7H2,1H3,(H,19,20)(H,15,16,18)
InChIKeySERWVFWMIYELGQ-UHFFFAOYSA-N
XLogP2.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 83170475
N-(5-bromo-3-methyl-2-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 67362705
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428
N-(5-bromo-3-methyl-2-pyridinyl)-2-(1,4-diazepan-1-yl)acetamide
CID 83167352
N-(5-bromo-3-methyl-2-pyridinyl)-2-(2-methylphenyl)acetamide
CID 81489668
1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323747
N-(5-bromo-3-methyl-2-pyridinyl)-3,3,3-trifluoropropanamide
CID 81489506
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325609
4-[(5-bromo-3-methyl-2-pyridinyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 83166512
2-(azetidin-3-yl)-N-(5-bromo-3-methyl-2-pyridinyl)acetamide
CID 83170220
N-(5-bromo-3-methyl-2-pyridinyl)-2-(4-carbamothioylphenyl)acetamide
CID 83164553

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 83170239) is 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is Cc1cc(Br)cnc1NC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is SERWVFWMIYELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-5-9(14)6-15-12(8)16-11(18)7-17-4-2-3-10(17)13(19)20/h2-6H,7H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 83170239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).