N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide

C23H18F4N6O4 — CID 142580758

About N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 142580758) has the molecular formula C23H18F4N6O4 and a molecular weight of 518.43 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 142580758
• Molecular Formula: C23H18F4N6O4
• Molecular Weight: 518.43 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2ccc3nc(NC(=O)CO)cn3n2)cc1C(=O)NCc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C23H18F4N6O4/c1-37-22-15(21(36)28-8-12-6-14(23(25,26)27)2-3-16(12)24)7-13(9-29-22)17-4-5-19-30-18(10-33(19)32-17)31-20(35)11-34/h2-7,9-10,34H,8,11H2,1H3,(H,28,36)(H,31,35)
• InChIKey: YBKIUGUNWWXXPN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide (CID 142580758) is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide.

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

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(=O)CO)cn3n2)cc1C(=O)NCc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is YBKIUGUNWWXXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O4/c1-37-22-15(21(36)28-8-12-6-14(23(25,26)27)2-3-16(12)24)7-13(9-29-22)17-4-5-19-30-18(10-33(19)32-17)31-20(35)11-34/h2-7,9-10,34H,8,11H2,1H3,(H,28,36)(H,31,35).

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

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 518.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 142580758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).