4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C23H19F5N6O — CID 66695597

IUPAC4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4cc(F)cc(F)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C23H19F5N6O/c1-12-6-13(2-3-17(12)21(29)35)19-11-31-22-18(30-5-4-23(26,27)28)10-20(33-34(19)22)32-16-8-14(24)7-15(25)9-16/h2-3,6-11,30H,4-5H2,1H3,(H2,29,35)(H,32,33)
InChIKeyMFZXCXZOUJFEET-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.19
Rot. Bonds7

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

4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695597) has the molecular formula C23H19F5N6O and a molecular weight of 490.44 g/mol. Its IUPAC name is 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695597
Molecular FormulaC23H19F5N6O
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4cc(F)cc(F)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C23H19F5N6O/c1-12-6-13(2-3-17(12)21(29)35)19-11-31-22-18(30-5-4-23(26,27)28)10-20(33-34(19)22)32-16-8-14(24)7-15(25)9-16/h2-3,6-11,30H,4-5H2,1H3,(H2,29,35)(H,32,33)
InChIKeyMFZXCXZOUJFEET-UHFFFAOYSA-N
XLogP5.19
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695597) is 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4cc(F)cc(F)c4)nn23)ccc1C(N)=O.
What is the InChIKey of 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is MFZXCXZOUJFEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O/c1-12-6-13(2-3-17(12)21(29)35)19-11-31-22-18(30-5-4-23(26,27)28)10-20(33-34(19)22)32-16-8-14(24)7-15(25)9-16/h2-3,6-11,30H,4-5H2,1H3,(H2,29,35)(H,32,33).
What are the key properties of 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 490.44 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).