tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate

C22H26F3N7O2 — CID 67339893

IUPACtert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C22H26F3N7O2/c1-21(2,3)34-20(33)26-16-6-4-15(5-7-16)14-30-10-12-31(13-11-30)18-9-8-17-27-28-19(22(23,24)25)32(17)29-18/h4-9H,10-14H2,1-3H3,(H,26,33)
InChIKeyPMADZCKJMRNQJT-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 67339893) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate
PubChem CID67339893
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Nametert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C22H26F3N7O2/c1-21(2,3)34-20(33)26-16-6-4-15(5-7-16)14-30-10-12-31(13-11-30)18-9-8-17-27-28-19(22(23,24)25)32(17)29-18/h4-9H,10-14H2,1-3H3,(H,26,33)
InChIKeyPMADZCKJMRNQJT-UHFFFAOYSA-N
XLogP3.81
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate (CID 67339893) is tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is PMADZCKJMRNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-21(2,3)34-20(33)26-16-6-4-15(5-7-16)14-30-10-12-31(13-11-30)18-9-8-17-27-28-19(22(23,24)25)32(17)29-18/h4-9H,10-14H2,1-3H3,(H,26,33).
What are the key properties of tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate?
tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 477.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 67339893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).