[5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone

C20H20BrN5O2 — CID 70010617

IUPAC[5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone
SMILESNc1cc(C(=O)C2CCC3CCCC=C3N2)cc2nc(-c3ccc(Br)o3)nn12
InChIInChI=1S/C20H20BrN5O2/c21-16-8-7-15(28-16)20-24-18-10-12(9-17(22)26(18)25-20)19(27)14-6-5-11-3-1-2-4-13(11)23-14/h4,7-11,14,23H,1-3,5-6,22H2
InChIKeyDZPVGAUSCKPXJR-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.95
Rot. Bonds3

About [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone

[5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone (PubChem CID 70010617) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone
PubChem CID70010617
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name[5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone
SMILESNc1cc(C(=O)C2CCC3CCCC=C3N2)cc2nc(-c3ccc(Br)o3)nn12
InChIInChI=1S/C20H20BrN5O2/c21-16-8-7-15(28-16)20-24-18-10-12(9-17(22)26(18)25-20)19(27)14-6-5-11-3-1-2-4-13(11)23-14/h4,7-11,14,23H,1-3,5-6,22H2
InChIKeyDZPVGAUSCKPXJR-UHFFFAOYSA-N
XLogP3.95
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone?
The IUPAC name of [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone (CID 70010617) is [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone.
What is the SMILES notation for [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone?
The canonical SMILES for [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone is Nc1cc(C(=O)C2CCC3CCCC=C3N2)cc2nc(-c3ccc(Br)o3)nn12.
What is the InChIKey of [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone?
The InChIKey is DZPVGAUSCKPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c21-16-8-7-15(28-16)20-24-18-10-12(9-17(22)26(18)25-20)19(27)14-6-5-11-3-1-2-4-13(11)23-14/h4,7-11,14,23H,1-3,5-6,22H2.
What are the key properties of [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone?
[5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone has a molecular weight of 442.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-(1,2,3,4,4a,5,6,7-octahydroquinolin-2-yl)methanone is sourced from PubChem (CID 70010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).