3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C52H52F7N11O5 — CID 157153133

About 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 157153133) has the molecular formula C52H52F7N11O5 and a molecular weight of 1044.05 g/mol. Its IUPAC name is 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 157153133
• Molecular Formula: C52H52F7N11O5
• Molecular Weight: 1044.05 g/mol
• Exact Mass: 1043.40
• IUPAC Name: 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: C=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1OC.CON(C)C(=O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
• InChI: InChI=1S/C29H27F4N5O2.C23H25F3N6O3/c1-16-12-18(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)22-13-19(30)5-9-26(22)40-3;1-13-10-14(4-7-16(13)21(33)29-15-5-6-15)19-12-28-20-17(27-9-8-23(24,25)26)11-18(30-32(19)20)22(34)31(2)35-3/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39);4,7,10-12,15,27H,5-6,8-9H2,1-3H3,(H,29,33)
• InChIKey: ALMJWFSVUNVHQA-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 181.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.05
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 157153133) is 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is C=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1OC.CON(C)C(=O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.

What is the InChIKey of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is ALMJWFSVUNVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O2.C23H25F3N6O3/c1-16-12-18(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)22-13-19(30)5-9-26(22)40-3;1-13-10-14(4-7-16(13)21(33)29-15-5-6-15)19-12-28-20-17(27-9-8-23(24,25)26)11-18(30-32(19)20)22(34)31(2)35-3/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39);4,7,10-12,15,27H,5-6,8-9H2,1-3H3,(H,29,33).

What are the key properties of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 1044.05 g/mol, XLogP of 9.77, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-N-methoxy-N-methyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 157153133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).