N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C18H24F3N7O — CID 171473326

About N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 171473326) has the molecular formula C18H24F3N7O and a molecular weight of 411.43 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 171473326
• Molecular Formula: C18H24F3N7O
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.20
• IUPAC Name: N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: O=C(NCCN1CCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
• InChI: InChI=1S/C18H24F3N7O/c19-18(20,21)17-24-23-14-3-4-15(25-28(14)17)27-10-5-13(6-11-27)16(29)22-7-12-26-8-1-2-9-26/h3-4,13H,1-2,5-12H2,(H,22,29)
• InChIKey: XDJMXOKQBSKNTD-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 171473326) is N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(NCCN1CCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.

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

The InChIKey is XDJMXOKQBSKNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O/c19-18(20,21)17-24-23-14-3-4-15(25-28(14)17)27-10-5-13(6-11-27)16(29)22-7-12-26-8-1-2-9-26/h3-4,13H,1-2,5-12H2,(H,22,29).

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

N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 171473326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).