N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C25H23F4N5O2 — CID 66691268

IUPACN-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)cc1C
InChIInChI=1S/C25H23F4N5O2/c1-3-30-24(35)19-8-7-16(11-15(19)2)21-14-32-23-20(31-10-9-25(27,28)29)13-22(33-34(21)23)36-18-6-4-5-17(26)12-18/h4-8,11-14,31H,3,9-10H2,1-2H3,(H,30,35)
InChIKeyQLQSAYULBDTVAK-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.75
Rot. Bonds8

About N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691268) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691268
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC NameN-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)cc1C
InChIInChI=1S/C25H23F4N5O2/c1-3-30-24(35)19-8-7-16(11-15(19)2)21-14-32-23-20(31-10-9-25(27,28)29)13-22(33-34(21)23)36-18-6-4-5-17(26)12-18/h4-8,11-14,31H,3,9-10H2,1-2H3,(H,30,35)
InChIKeyQLQSAYULBDTVAK-UHFFFAOYSA-N
XLogP5.75
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691268) is N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is CCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)cc1C.
What is the InChIKey of N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is QLQSAYULBDTVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-3-30-24(35)19-8-7-16(11-15(19)2)21-14-32-23-20(31-10-9-25(27,28)29)13-22(33-34(21)23)36-18-6-4-5-17(26)12-18/h4-8,11-14,31H,3,9-10H2,1-2H3,(H,30,35).
What are the key properties of N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 501.48 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).