3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C51H50F6N8O5 — CID 159495994

About 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 159495994) has the molecular formula C51H50F6N8O5 and a molecular weight of 969.00 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 159495994
• Molecular Formula: C51H50F6N8O5
• Molecular Weight: 969.00 g/mol
• Exact Mass: 968.38
• IUPAC Name: 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: COc1cccc(C(O)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)c1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C=O)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C29H29F3N4O3.C22H21F3N4O2/c1-17-12-19(8-9-22(17)26(37)13-18-6-7-18)25-16-34-28-24(33-11-10-29(30,31)32)15-23(35-36(25)28)27(38)20-4-3-5-21(14-20)39-2;1-13-8-15(4-5-17(13)20(31)9-14-2-3-14)19-11-27-21-18(26-7-6-22(23,24)25)10-16(12-30)28-29(19)21/h3-5,8-9,12,14-16,18,27,33,38H,6-7,10-11,13H2,1-2H3;4-5,8,10-12,14,26H,2-3,6-7,9H2,1H3
• InChIKey: LYUFPRXOMNIVFY-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 165.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.00
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 159495994) is 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is COc1cccc(C(O)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)c1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C=O)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is LYUFPRXOMNIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3.C22H21F3N4O2/c1-17-12-19(8-9-22(17)26(37)13-18-6-7-18)25-16-34-28-24(33-11-10-29(30,31)32)15-23(35-36(25)28)27(38)20-4-3-5-21(14-20)39-2;1-13-8-15(4-5-17(13)20(31)9-14-2-3-14)19-11-27-21-18(26-7-6-22(23,24)25)10-16(12-30)28-29(19)21/h3-5,8-9,12,14-16,18,27,33,38H,6-7,10-11,13H2,1-2H3;4-5,8,10-12,14,26H,2-3,6-7,9H2,1H3.

What are the key properties of 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 969.00 g/mol, XLogP of 11.01, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[hydroxy-(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 159495994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).