2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C29H28F4N4O3 — CID 149392930

About 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 149392930) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 149392930
• Molecular Formula: C29H28F4N4O3
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(C)(O)c4cccc(F)c4O)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C29H28F4N4O3/c1-16-12-18(8-9-19(16)24(38)13-17-6-7-17)23-15-35-27-22(34-11-10-29(31,32)33)14-25(36-37(23)27)28(2,40)20-4-3-5-21(30)26(20)39/h3-5,8-9,12,14-15,17,34,39-40H,6-7,10-11,13H2,1-2H3
• InChIKey: YNWSLYIFUBFVIH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 149392930) is 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(C)(O)c4cccc(F)c4O)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is YNWSLYIFUBFVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O3/c1-16-12-18(8-9-19(16)24(38)13-17-6-7-17)23-15-35-27-22(34-11-10-29(31,32)33)14-25(36-37(23)27)28(2,40)20-4-3-5-21(30)26(20)39/h3-5,8-9,12,14-15,17,34,39-40H,6-7,10-11,13H2,1-2H3.

What are the key properties of 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 556.56 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 149392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).