1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C22H20F3N7O3 — CID 135893462

About 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 135893462) has the molecular formula C22H20F3N7O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• PubChem CID: 135893462
• Molecular Formula: C22H20F3N7O3
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.16
• IUPAC Name: 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• SMILES: CC(OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H20F3N7O3/c1-12(18-26-15-5-3-2-4-14(15)19(33)27-18)35-20(34)13-8-10-31(11-9-13)17-7-6-16-28-29-21(22(23,24)25)32(16)30-17/h2-7,12-13H,8-11H2,1H3,(H,26,27,33)
• InChIKey: ZLMIJSOWHLEPJI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 135893462) is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is CC(OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The InChIKey is ZLMIJSOWHLEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O3/c1-12(18-26-15-5-3-2-4-14(15)19(33)27-18)35-20(34)13-8-10-31(11-9-13)17-7-6-16-28-29-21(22(23,24)25)32(16)30-17/h2-7,12-13H,8-11H2,1H3,(H,26,27,33).

What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 487.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 135893462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).