1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid

C17H16BrN5O4 — CID 23438857

IUPAC1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid
SMILESNc1cc(C(=O)N2CCCC(C(=O)O)C2)cn2nc(-c3ccc(Br)o3)nc12
InChIInChI=1S/C17H16BrN5O4/c18-13-4-3-12(27-13)14-20-15-11(19)6-10(8-23(15)21-14)16(24)22-5-1-2-9(7-22)17(25)26/h3-4,6,8-9H,1-2,5,7,19H2,(H,25,26)
InChIKeyANEWSHCAOULQRA-UHFFFAOYSA-N
MW434.25 g/mol
LogP2.27
Rot. Bonds3

About 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid

1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid (PubChem CID 23438857) has the molecular formula C17H16BrN5O4 and a molecular weight of 434.25 g/mol. Its IUPAC name is 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid
PubChem CID23438857
Molecular FormulaC17H16BrN5O4
Molecular Weight434.25 g/mol
Exact Mass433.04
IUPAC Name1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid
SMILESNc1cc(C(=O)N2CCCC(C(=O)O)C2)cn2nc(-c3ccc(Br)o3)nc12
InChIInChI=1S/C17H16BrN5O4/c18-13-4-3-12(27-13)14-20-15-11(19)6-10(8-23(15)21-14)16(24)22-5-1-2-9(7-22)17(25)26/h3-4,6,8-9H,1-2,5,7,19H2,(H,25,26)
InChIKeyANEWSHCAOULQRA-UHFFFAOYSA-N
XLogP2.27
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid (CID 23438857) is 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid is Nc1cc(C(=O)N2CCCC(C(=O)O)C2)cn2nc(-c3ccc(Br)o3)nc12.
What is the InChIKey of 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ANEWSHCAOULQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O4/c18-13-4-3-12(27-13)14-20-15-11(19)6-10(8-23(15)21-14)16(24)22-5-1-2-9(7-22)17(25)26/h3-4,6,8-9H,1-2,5,7,19H2,(H,25,26).
What are the key properties of 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid?
1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 434.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23438857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).