tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate

C25H26F3N7O3 — CID 59613272

IUPACtert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cn1
InChIInChI=1S/C25H26F3N7O3/c1-24(2,3)38-23(36)30-9-4-10-37-21-8-5-15(12-32-21)18-6-7-20-31-14-19(35(20)34-18)16-11-17(25(26,27)28)22(29)33-13-16/h5-8,11-14H,4,9-10H2,1-3H3,(H2,29,33)(H,30,36)
InChIKeyCYZIOCNCRXUIPW-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate (PubChem CID 59613272) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate
PubChem CID59613272
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Nametert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cn1
InChIInChI=1S/C25H26F3N7O3/c1-24(2,3)38-23(36)30-9-4-10-37-21-8-5-15(12-32-21)18-6-7-20-31-14-19(35(20)34-18)16-11-17(25(26,27)28)22(29)33-13-16/h5-8,11-14H,4,9-10H2,1-3H3,(H2,29,33)(H,30,36)
InChIKeyCYZIOCNCRXUIPW-UHFFFAOYSA-N
XLogP4.75
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate (CID 59613272) is tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cn1.
What is the InChIKey of tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate?
The InChIKey is CYZIOCNCRXUIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-24(2,3)38-23(36)30-9-4-10-37-21-8-5-15(12-32-21)18-6-7-20-31-14-19(35(20)34-18)16-11-17(25(26,27)28)22(29)33-13-16/h5-8,11-14H,4,9-10H2,1-3H3,(H2,29,33)(H,30,36).
What are the key properties of tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 59613272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).