tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid

C28H32FN5O3 — CID 175290683

IUPACtert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid
SMILESCC(Nc1ccc2ncc(-c3ccc(OCC(C)N(C(=O)O)C(C)(C)C)cc3)n2n1)c1cccc(F)c1
InChIInChI=1S/C28H32FN5O3/c1-18(33(27(35)36)28(3,4)5)17-37-23-11-9-20(10-12-23)24-16-30-26-14-13-25(32-34(24)26)31-19(2)21-7-6-8-22(29)15-21/h6-16,18-19H,17H2,1-5H3,(H,31,32)(H,35,36)
InChIKeyPZAJHAGXOBFOHV-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid

tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid (PubChem CID 175290683) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid
PubChem CID175290683
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Nametert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid
SMILESCC(Nc1ccc2ncc(-c3ccc(OCC(C)N(C(=O)O)C(C)(C)C)cc3)n2n1)c1cccc(F)c1
InChIInChI=1S/C28H32FN5O3/c1-18(33(27(35)36)28(3,4)5)17-37-23-11-9-20(10-12-23)24-16-30-26-14-13-25(32-34(24)26)31-19(2)21-7-6-8-22(29)15-21/h6-16,18-19H,17H2,1-5H3,(H,31,32)(H,35,36)
InChIKeyPZAJHAGXOBFOHV-UHFFFAOYSA-N
XLogP6.25
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;methane
CID 161077798
2-fluoro-5-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 130348419
N-[(1R)-1-(3-fluorophenyl)ethyl]-3-[4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 118901865
N',N'-dimethyl-N-[3-(4-phenoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]ethane-1,2-diamine
CID 69146622
N-benzyl-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-b]pyridazin-6-amine
CID 123679403
methyl 4-[6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 126475878
[4-[6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 126672864
(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;(2S)-2-hydroxypropanoic acid
CID 160937125
1-phenyl-3-[6-(1-phenylethylamino)imidazo[1,2-b]pyridazin-3-yl]urea
CID 67306410
N-[(3-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-amine
CID 59453666
2-(3-fluorophenyl)-3-(4-methylphenoxy)propanoic acid
CID 117243463
N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 60631349

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid (CID 175290683) is tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid is CC(Nc1ccc2ncc(-c3ccc(OCC(C)N(C(=O)O)C(C)(C)C)cc3)n2n1)c1cccc(F)c1.
What is the InChIKey of tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid?
The InChIKey is PZAJHAGXOBFOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-18(33(27(35)36)28(3,4)5)17-37-23-11-9-20(10-12-23)24-16-30-26-14-13-25(32-34(24)26)31-19(2)21-7-6-8-22(29)15-21/h6-16,18-19H,17H2,1-5H3,(H,31,32)(H,35,36).
What are the key properties of tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid?
tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid has a molecular weight of 505.59 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid is sourced from PubChem (CID 175290683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).