tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate

C25H25F3N6O3 — CID 25122993

IUPACtert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C25H25F3N6O3/c1-24(2,3)37-23(35)30-10-11-36-17-6-4-15(5-7-17)19-8-9-21-31-14-20(34(21)33-19)16-12-18(25(26,27)28)22(29)32-13-16/h4-9,12-14H,10-11H2,1-3H3,(H2,29,32)(H,30,35)
InChIKeyWOGZKAXYSXLERY-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate (PubChem CID 25122993) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate
PubChem CID25122993
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Nametert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C25H25F3N6O3/c1-24(2,3)37-23(35)30-10-11-36-17-6-4-15(5-7-17)19-8-9-21-31-14-20(34(21)33-19)16-12-18(25(26,27)28)22(29)32-13-16/h4-9,12-14H,10-11H2,1-3H3,(H2,29,32)(H,30,35)
InChIKeyWOGZKAXYSXLERY-UHFFFAOYSA-N
XLogP4.96
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate (CID 25122993) is tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate?
The InChIKey is WOGZKAXYSXLERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-24(2,3)37-23(35)30-10-11-36-17-6-4-15(5-7-17)19-8-9-21-31-14-20(34(21)33-19)16-12-18(25(26,27)28)22(29)32-13-16/h4-9,12-14H,10-11H2,1-3H3,(H2,29,32)(H,30,35).
What are the key properties of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate has a molecular weight of 514.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 25122993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).