[2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate

C24H23F4N6O7P — CID 166931439

About [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate

[2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate (PubChem CID 166931439) has the molecular formula C24H23F4N6O7P and a molecular weight of 614.45 g/mol. Its IUPAC name is [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 166931439
• Molecular Formula: C24H23F4N6O7P
• Molecular Weight: 614.45 g/mol
• Exact Mass: 614.13
• IUPAC Name: [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate
• SMILES: Cc1nc(C)c(C(O)NCc2cc(OC(F)(F)F)ccc2F)cc1-c1ccc2nc(NC(=O)COP(=O)(O)O)cn2n1
• InChI: InChI=1S/C24H23F4N6O7P/c1-12-16(19-5-6-21-31-20(10-34(21)33-19)32-22(35)11-40-42(37,38)39)8-17(13(2)30-12)23(36)29-9-14-7-15(3-4-18(14)25)41-24(26,27)28/h3-8,10,23,29,36H,9,11H2,1-2H3,(H,32,35)(H2,37,38,39)
• InChIKey: FFENRTSMLLLATL-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 180.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate?

The IUPAC name of [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate (CID 166931439) is [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate?

The canonical SMILES for [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate is Cc1nc(C)c(C(O)NCc2cc(OC(F)(F)F)ccc2F)cc1-c1ccc2nc(NC(=O)COP(=O)(O)O)cn2n1.

What is the InChIKey of [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate?

The InChIKey is FFENRTSMLLLATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N6O7P/c1-12-16(19-5-6-21-31-20(10-34(21)33-19)32-22(35)11-40-42(37,38)39)8-17(13(2)30-12)23(36)29-9-14-7-15(3-4-18(14)25)41-24(26,27)28/h3-8,10,23,29,36H,9,11H2,1-2H3,(H,32,35)(H2,37,38,39).

What are the key properties of [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate?

[2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 614.45 g/mol, XLogP of 3.27, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 166931439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).