(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

C20H24N6O3 — CID 39313049

About (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39313049) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
• PubChem CID: 39313049
• Molecular Formula: C20H24N6O3
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.19
• IUPAC Name: (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C)n4n3)C2)c1
• InChI: InChI=1S/C20H24N6O3/c1-13-22-23-18-8-9-19(24-26(13)18)25-10-4-5-14(12-25)20(27)21-16-11-15(28-2)6-7-17(16)29-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,27)/t14-/m1/s1
• InChIKey: LKVGHUUQXYAHBE-CQSZACIVSA-N
• XLogP: 2.31
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 39313049) is (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C)n4n3)C2)c1.

What is the InChIKey of (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

The InChIKey is LKVGHUUQXYAHBE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-22-23-18-8-9-19(24-26(13)18)25-10-4-5-14(12-25)20(27)21-16-11-15(28-2)6-7-17(16)29-3/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,27)/t14-/m1/s1.

What are the key properties of (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39313049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).