3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C50H46F8N8O4 — CID 159356744

About 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 159356744) has the molecular formula C50H46F8N8O4 and a molecular weight of 974.95 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-[(2,5-difluorophenyl)-hydroxymethyl]-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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 159356744
• Molecular Formula: C50H46F8N8O4
• Molecular Weight: 974.95 g/mol
• Exact Mass: 974.35
• 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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cc(F)ccc4F)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C=O)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C28H25F5N4O2.C22H21F3N4O2/c1-15-10-17(4-6-19(15)25(38)11-16-2-3-16)24-14-35-27-23(34-9-8-28(31,32)33)13-22(36-37(24)27)26(39)20-12-18(29)5-7-21(20)30;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/h4-7,10,12-14,16,26,34,39H,2-3,8-9,11H2,1H3;4-5,8,10-12,14,26H,2-3,6-7,9H2,1H3
• InChIKey: LIACTQWHWBVCOR-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 155.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.95
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2,5-difluorophenyl)-hydroxymethyl]-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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 159356744) is 3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carbaldehyde;2-cyclopropyl-1-[4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-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-[(2,5-difluorophenyl)-hydroxymethyl]-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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cc(F)ccc4F)nn23)ccc1C(=O)CC1CC1.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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is LIACTQWHWBVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O2.C22H21F3N4O2/c1-15-10-17(4-6-19(15)25(38)11-16-2-3-16)24-14-35-27-23(34-9-8-28(31,32)33)13-22(36-37(24)27)26(39)20-12-18(29)5-7-21(20)30;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/h4-7,10,12-14,16,26,34,39H,2-3,8-9,11H2,1H3;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-[(2,5-difluorophenyl)-hydroxymethyl]-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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 974.95 g/mol, XLogP of 11.28, 17 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 159356744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).