N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H23F4N5O2S — CID 66692036

About N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66692036) has the molecular formula C26H23F4N5O2S and a molecular weight of 545.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66692036
• Molecular Formula: C26H23F4N5O2S
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(=O)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C26H23F4N5O2S/c1-15-11-16(5-8-20(15)25(36)33-18-6-7-18)22-14-32-24-21(31-10-9-26(28,29)30)13-23(34-35(22)24)38(37)19-4-2-3-17(27)12-19/h2-5,8,11-14,18,31H,6-7,9-10H2,1H3,(H,33,36)
• InChIKey: KFQSIQTXJFJIDI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66692036) is N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(=O)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is KFQSIQTXJFJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2S/c1-15-11-16(5-8-20(15)25(36)33-18-6-7-18)22-14-32-24-21(31-10-9-26(28,29)30)13-23(34-35(22)24)38(37)19-4-2-3-17(27)12-19/h2-5,8,11-14,18,31H,6-7,9-10H2,1H3,(H,33,36).

What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 545.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66692036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).