[8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate

C22H24ClF3N4O2 — CID 121426351

IUPAC[8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C22H24ClF3N4O2/c1-12-14(7-6-8-15(12)22(24,25)26)9-18-17(11-32-13(2)31)27-20-16(28-21(3,4)5)10-19(23)29-30(18)20/h6-8,10,28H,9,11H2,1-5H3
InChIKeyPNPAZTJZOFKQDF-UHFFFAOYSA-N
MW468.91 g/mol
LogP5.57
Rot. Bonds5

About [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate

[8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate (PubChem CID 121426351) has the molecular formula C22H24ClF3N4O2 and a molecular weight of 468.91 g/mol. Its IUPAC name is [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate
PubChem CID121426351
Molecular FormulaC22H24ClF3N4O2
Molecular Weight468.91 g/mol
Exact Mass468.15
IUPAC Name[8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C22H24ClF3N4O2/c1-12-14(7-6-8-15(12)22(24,25)26)9-18-17(11-32-13(2)31)27-20-16(28-21(3,4)5)10-19(23)29-30(18)20/h6-8,10,28H,9,11H2,1-5H3
InChIKeyPNPAZTJZOFKQDF-UHFFFAOYSA-N
XLogP5.57
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The IUPAC name of [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate (CID 121426351) is [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate.
What is the SMILES notation for [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The canonical SMILES for [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate is CC(=O)OCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The InChIKey is PNPAZTJZOFKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2/c1-12-14(7-6-8-15(12)22(24,25)26)9-18-17(11-32-13(2)31)27-20-16(28-21(3,4)5)10-19(23)29-30(18)20/h6-8,10,28H,9,11H2,1-5H3.
What are the key properties of [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate?
[8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate has a molecular weight of 468.91 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(tert-butylamino)-6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate is sourced from PubChem (CID 121426351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).