2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide

C21H18Br2N8O — CID 156830689

IUPAC2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide
SMILESNc1nc2ccc(C(=O)N(Cc3ccc(Br)nn3)[C@@H]3CCCn4ncnc43)cc2cc1Br
InChIInChI=1S/C21H18Br2N8O/c22-15-9-13-8-12(3-5-16(13)27-19(15)24)21(32)30(10-14-4-6-18(23)29-28-14)17-2-1-7-31-20(17)25-11-26-31/h3-6,8-9,11,17H,1-2,7,10H2,(H2,24,27)/t17-/m1/s1
InChIKeyOUIGBWZDEMSEJQ-QGZVFWFLSA-N
MW558.24 g/mol
LogP3.90
Rot. Bonds4

About 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide

2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide (PubChem CID 156830689) has the molecular formula C21H18Br2N8O and a molecular weight of 558.24 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide
PubChem CID156830689
Molecular FormulaC21H18Br2N8O
Molecular Weight558.24 g/mol
Exact Mass556.00
IUPAC Name2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide
SMILESNc1nc2ccc(C(=O)N(Cc3ccc(Br)nn3)[C@@H]3CCCn4ncnc43)cc2cc1Br
InChIInChI=1S/C21H18Br2N8O/c22-15-9-13-8-12(3-5-16(13)27-19(15)24)21(32)30(10-14-4-6-18(23)29-28-14)17-2-1-7-31-20(17)25-11-26-31/h3-6,8-9,11,17H,1-2,7,10H2,(H2,24,27)/t17-/m1/s1
InChIKeyOUIGBWZDEMSEJQ-QGZVFWFLSA-N
XLogP3.90
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide (CID 156830689) is 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide is Nc1nc2ccc(C(=O)N(Cc3ccc(Br)nn3)[C@@H]3CCCn4ncnc43)cc2cc1Br.
What is the InChIKey of 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide?
The InChIKey is OUIGBWZDEMSEJQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18Br2N8O/c22-15-9-13-8-12(3-5-16(13)27-19(15)24)21(32)30(10-14-4-6-18(23)29-28-14)17-2-1-7-31-20(17)25-11-26-31/h3-6,8-9,11,17H,1-2,7,10H2,(H2,24,27)/t17-/m1/s1.
What are the key properties of 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide?
2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide has a molecular weight of 558.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[(6-bromopyridazin-3-yl)methyl]-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]quinoline-6-carboxamide is sourced from PubChem (CID 156830689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).