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

C27H25F4N5O3 — CID 66691875

IUPAC4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide
SMILESCOC1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(Oc5cccc(F)c5)nn34)cc2C)CC1
InChIInChI=1S/C27H25F4N5O3/c1-16-12-17(6-7-20(16)25(37)34-26(38-2)8-9-26)22-15-33-24-21(32-11-10-27(29,30)31)14-23(35-36(22)24)39-19-5-3-4-18(28)13-19/h3-7,12-15,32H,8-11H2,1-2H3,(H,34,37)
InChIKeySNENIFJNYLLFEG-UHFFFAOYSA-N
MW543.52 g/mol
LogP5.87
Rot. Bonds9

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

4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide (PubChem CID 66691875) has the molecular formula C27H25F4N5O3 and a molecular weight of 543.52 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide
PubChem CID66691875
Molecular FormulaC27H25F4N5O3
Molecular Weight543.52 g/mol
Exact Mass543.19
IUPAC Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide
SMILESCOC1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(Oc5cccc(F)c5)nn34)cc2C)CC1
InChIInChI=1S/C27H25F4N5O3/c1-16-12-17(6-7-20(16)25(37)34-26(38-2)8-9-26)22-15-33-24-21(32-11-10-27(29,30)31)14-23(35-36(22)24)39-19-5-3-4-18(28)13-19/h3-7,12-15,32H,8-11H2,1-2H3,(H,34,37)
InChIKeySNENIFJNYLLFEG-UHFFFAOYSA-N
XLogP5.87
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide?
The IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide (CID 66691875) is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide.
What is the SMILES notation for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide is COC1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(Oc5cccc(F)c5)nn34)cc2C)CC1.
What is the InChIKey of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide?
The InChIKey is SNENIFJNYLLFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O3/c1-16-12-17(6-7-20(16)25(37)34-26(38-2)8-9-26)22-15-33-24-21(32-11-10-27(29,30)31)14-23(35-36(22)24)39-19-5-3-4-18(28)13-19/h3-7,12-15,32H,8-11H2,1-2H3,(H,34,37).
What are the key properties of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide?
4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide has a molecular weight of 543.52 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide is sourced from PubChem (CID 66691875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).