4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide

C49H40F11N9O5 — CID 160808756

About 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide

4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 160808756) has the molecular formula C49H40F11N9O5 and a molecular weight of 1043.89 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide
• PubChem CID: 160808756
• Molecular Formula: C49H40F11N9O5
• Molecular Weight: 1043.89 g/mol
• Exact Mass: 1043.30
• IUPAC Name: 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NCCC(F)(F)F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
• InChI: InChI=1S/C26H22F7N5O2.C23H18F4N4O3/c1-15-11-16(5-6-19(15)24(39)35-10-8-26(31,32)33)21-14-36-23-20(34-9-7-25(28,29)30)13-22(37-38(21)23)40-18-4-2-3-17(27)12-18;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-6,11-14,34H,7-10H2,1H3,(H,35,39);2-6,9-12,28H,7-8H2,1H3,(H,32,33)
• InChIKey: SEASKLJRVDZCFZ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 169.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.89
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide?

The IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide (CID 160808756) is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide.

What is the SMILES notation for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide?

The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NCCC(F)(F)F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O.

What is the InChIKey of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide?

The InChIKey is SEASKLJRVDZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N5O2.C23H18F4N4O3/c1-15-11-16(5-6-19(15)24(39)35-10-8-26(31,32)33)21-14-36-23-20(34-9-7-25(28,29)30)13-22(37-38(21)23)40-18-4-2-3-17(27)12-18;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-6,11-14,34H,7-10H2,1H3,(H,35,39);2-6,9-12,28H,7-8H2,1H3,(H,32,33).

What are the key properties of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide?

4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 1043.89 g/mol, XLogP of 12.38, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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]-2-methylbenzoic acid;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 160808756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).