N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

C25H22F4N6O4 — CID 154697497

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 154697497) has the molecular formula C25H22F4N6O4 and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
• PubChem CID: 154697497
• Molecular Formula: C25H22F4N6O4
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
• SMILES: COc1ncc(-c2ccc3nc(NC(=O)C(C)C)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C25H22F4N6O4/c1-13(2)22(36)33-20-12-35-21(32-20)7-6-19(34-35)15-9-17(24(38-3)31-11-15)23(37)30-10-14-8-16(4-5-18(14)26)39-25(27,28)29/h4-9,11-13H,10H2,1-3H3,(H,30,37)(H,33,36)
• InChIKey: NUEPWNCZZSTURU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (CID 154697497) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(=O)C(C)C)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

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

What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-5-[2-(2-methylpropanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154697497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).