N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C20H30F3N7O — CID 17466626

About N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 17466626) has the molecular formula C20H30F3N7O and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 17466626
• Molecular Formula: C20H30F3N7O
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.25
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: CC(C)N(CCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(C)C
• InChI: InChI=1S/C20H30F3N7O/c1-13(2)29(14(3)4)12-9-24-18(31)15-7-10-28(11-8-15)17-6-5-16-25-26-19(20(21,22)23)30(16)27-17/h5-6,13-15H,7-12H2,1-4H3,(H,24,31)
• InChIKey: XMCJLTVXZJIQCC-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 17466626) is N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CC(C)N(CCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(C)C.

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

The InChIKey is XMCJLTVXZJIQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N7O/c1-13(2)29(14(3)4)12-9-24-18(31)15-7-10-28(11-8-15)17-6-5-16-25-26-19(20(21,22)23)30(16)27-17/h5-6,13-15H,7-12H2,1-4H3,(H,24,31).

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

N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17466626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).