tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate

C29H35F3N6O2 — CID 164518230

About tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate (PubChem CID 164518230) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate
• PubChem CID: 164518230
• Molecular Formula: C29H35F3N6O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.28
• IUPAC Name: tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C#Cc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C29H35F3N6O2/c1-28(2,3)40-27(39)37-16-12-21(13-17-37)5-4-20-6-8-22(9-7-20)23-14-18-36(19-15-23)25-11-10-24-33-34-26(29(30,31)32)38(24)35-25/h6-9,21,23H,10-19H2,1-3H3
• InChIKey: BWEQJNRBHWAQDA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 75.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate (CID 164518230) is tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate?

The InChIKey is BWEQJNRBHWAQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-28(2,3)40-27(39)37-16-12-21(13-17-37)5-4-20-6-8-22(9-7-20)23-14-18-36(19-15-23)25-11-10-24-33-34-26(29(30,31)32)38(24)35-25/h6-9,21,23H,10-19H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 164518230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).