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

C19H21ClN6O2 — CID 97161733

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

(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 97161733) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
• PubChem CID: 97161733
• Molecular Formula: C19H21ClN6O2
• Molecular Weight: 400.87 g/mol
• Exact Mass: 400.14
• IUPAC Name: (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C)n4n3)C2)cc1Cl
• InChI: InChI=1S/C19H21ClN6O2/c1-12-22-23-17-7-8-18(24-26(12)17)25-9-3-4-13(11-25)19(27)21-14-5-6-16(28-2)15(20)10-14/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,21,27)/t13-/m1/s1
• InChIKey: UQMLCRXZAPONNY-CYBMUJFWSA-N
• XLogP: 2.95
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.87
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 97161733) is (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C)n4n3)C2)cc1Cl.

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

The InChIKey is UQMLCRXZAPONNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-12-22-23-17-7-8-18(24-26(12)17)25-9-3-4-13(11-25)19(27)21-14-5-6-16(28-2)15(20)10-14/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,21,27)/t13-/m1/s1.

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

(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 97161733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).