N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H25F4N5O2 — CID 66695673

IUPACN-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cc(F)ccc4C)nn23)cc1C
InChIInChI=1S/C26H25F4N5O2/c1-4-31-25(36)19-8-6-17(11-16(19)3)21-14-33-24-20(32-10-9-26(28,29)30)13-23(34-35(21)24)37-22-12-18(27)7-5-15(22)2/h5-8,11-14,32H,4,9-10H2,1-3H3,(H,31,36)
InChIKeyXOVIVJGCKZYWRG-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.06
Rot. Bonds8

About N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695673) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695673
Molecular FormulaC26H25F4N5O2
Molecular Weight515.51 g/mol
Exact Mass515.19
IUPAC NameN-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cc(F)ccc4C)nn23)cc1C
InChIInChI=1S/C26H25F4N5O2/c1-4-31-25(36)19-8-6-17(11-16(19)3)21-14-33-24-20(32-10-9-26(28,29)30)13-23(34-35(21)24)37-22-12-18(27)7-5-15(22)2/h5-8,11-14,32H,4,9-10H2,1-3H3,(H,31,36)
InChIKeyXOVIVJGCKZYWRG-UHFFFAOYSA-N
XLogP6.06
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.06
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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695673) is N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is CCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cc(F)ccc4C)nn23)cc1C.
What is the InChIKey of N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is XOVIVJGCKZYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-4-31-25(36)19-8-6-17(11-16(19)3)21-14-33-24-20(32-10-9-26(28,29)30)13-23(34-35(21)24)37-22-12-18(27)7-5-15(22)2/h5-8,11-14,32H,4,9-10H2,1-3H3,(H,31,36).
What are the key properties of N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-ethyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 515.51 g/mol, XLogP of 6.06, 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-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).