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

C21H19F3N8OS — CID 31519600

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

N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 31519600) has the molecular formula C21H19F3N8OS and a molecular weight of 488.50 g/mol. Its IUPAC name is N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 31519600
• Molecular Formula: C21H19F3N8OS
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: Cc1nc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)sc1-c1ccccn1
• InChI: InChI=1S/C21H19F3N8OS/c1-12-17(14-4-2-3-9-25-14)34-20(26-12)27-18(33)13-7-10-31(11-8-13)16-6-5-15-28-29-19(21(22,23)24)32(15)30-16/h2-6,9,13H,7-8,10-11H2,1H3,(H,26,27,33)
• InChIKey: GMDSEXBQXGKXEW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 101.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 31519600) is N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is Cc1nc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)sc1-c1ccccn1.

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

The InChIKey is GMDSEXBQXGKXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8OS/c1-12-17(14-4-2-3-9-25-14)34-20(26-12)27-18(33)13-7-10-31(11-8-13)16-6-5-15-28-29-19(21(22,23)24)32(15)30-16/h2-6,9,13H,7-8,10-11H2,1H3,(H,26,27,33).

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

N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 31519600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).