tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate

C28H31F3N8O3 — CID 67980046

IUPACtert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C28H31F3N8O3/c1-27(2,3)42-26(41)37-9-7-22(8-10-37)38-16-20(14-34-38)19-12-24-32-15-23(39(24)35-13-19)18-5-4-6-21(11-18)36-25(40)33-17-28(29,30)31/h4-6,11-16,22H,7-10,17H2,1-3H3,(H2,33,36,40)
InChIKeyCCAXUSQIGKOARX-UHFFFAOYSA-N
MW584.60 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67980046) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67980046
Molecular FormulaC28H31F3N8O3
Molecular Weight584.60 g/mol
Exact Mass584.25
IUPAC Nametert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C28H31F3N8O3/c1-27(2,3)42-26(41)37-9-7-22(8-10-37)38-16-20(14-34-38)19-12-24-32-15-23(39(24)35-13-19)18-5-4-6-21(11-18)36-25(40)33-17-28(29,30)31/h4-6,11-16,22H,7-10,17H2,1-3H3,(H2,33,36,40)
InChIKeyCCAXUSQIGKOARX-UHFFFAOYSA-N
XLogP5.52
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[7-[1-[1-(2-cyclopropylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 57388124
N,N-dimethyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
CID 57386929
1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 57386163
N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
CID 76533620
tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 88574690
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
N-pyridin-3-yl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]-7,8-dihydroimidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
CID 123399911
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 123924072
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67980046) is tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CCAXUSQIGKOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-27(2,3)42-26(41)37-9-7-22(8-10-37)38-16-20(14-34-38)19-12-24-32-15-23(39(24)35-13-19)18-5-4-6-21(11-18)36-25(40)33-17-28(29,30)31/h4-6,11-16,22H,7-10,17H2,1-3H3,(H2,33,36,40).
What are the key properties of tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 584.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67980046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).