2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid

C13H12BrN3O3 — CID 83170475

IUPAC2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCc1cc(Br)cnc1NC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-8-5-9(14)6-15-12(8)16-13(20)10-3-2-4-17(10)7-11(18)19/h2-6H,7H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyBHCBCIPFQXSUFM-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.29
Rot. Bonds4

About 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 83170475) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID83170475
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCc1cc(Br)cnc1NC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-8-5-9(14)6-15-12(8)16-13(20)10-3-2-4-17(10)7-11(18)19/h2-6H,7H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyBHCBCIPFQXSUFM-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

1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 83170239
2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79321753
2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 107602497
2-[2-[(4-methylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325224
2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 104780407
3-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-fluorobenzamide
CID 106547581
2-[2-(pyridin-3-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79325142
N-(5-bromo-3-methyl-2-pyridinyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 83171095
2-[2-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 107792698
5-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-(ethylamino)pyridine-3-carboxamide
CID 83169522
5-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-hydroxybenzamide
CID 113266660
N-(5-bromo-3-methyl-2-pyridinyl)-2-(2-methylphenyl)acetamide
CID 81489668

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid (CID 83170475) is 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid is Cc1cc(Br)cnc1NC(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is BHCBCIPFQXSUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-5-9(14)6-15-12(8)16-13(20)10-3-2-4-17(10)7-11(18)19/h2-6H,7H2,1H3,(H,18,19)(H,15,16,20).
What are the key properties of 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic 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 2-[2-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 83170475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).