N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide

C25H22F4N6O4 — CID 155074380

About N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide

N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 155074380) has the molecular formula C25H22F4N6O4 and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide
• PubChem CID: 155074380
• Molecular Formula: C25H22F4N6O4
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide
• SMILES: Cc1nc(C)c(-c2ccc3nc(NC(=O)CO)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C25H22F4N6O4/c1-12(16-8-15(4-5-19(16)26)39-25(27,28)29)31-24(38)18-9-17(13(2)30-14(18)3)20-6-7-22-32-21(10-35(22)34-20)33-23(37)11-36/h4-10,12,36H,11H2,1-3H3,(H,31,38)(H,33,37)/t12-/m1/s1
• InChIKey: ZDMAXZSSEZVCQN-GFCCVEGCSA-N
• XLogP: 3.87
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide (CID 155074380) is N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide is Cc1nc(C)c(-c2ccc3nc(NC(=O)CO)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide?

The InChIKey is ZDMAXZSSEZVCQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H22F4N6O4/c1-12(16-8-15(4-5-19(16)26)39-25(27,28)29)31-24(38)18-9-17(13(2)30-14(18)3)20-6-7-22-32-21(10-35(22)34-20)33-23(37)11-36/h4-10,12,36H,11H2,1-3H3,(H,31,38)(H,33,37)/t12-/m1/s1.

What are the key properties of N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide?

N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155074380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).