N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

C28H28F2N6O5 — CID 155074338

About N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 155074338) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
• PubChem CID: 155074338
• Molecular Formula: C28H28F2N6O5
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
• SMILES: CCC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)NCc4cc(F)cc(F)c4OC4CCOCC4)c3)ccc2n1
• InChI: InChI=1S/C28H28F2N6O5/c1-3-25(37)34-23-15-36-24(33-23)5-4-22(35-36)16-11-20(28(39-2)32-13-16)27(38)31-14-17-10-18(29)12-21(30)26(17)41-19-6-8-40-9-7-19/h4-5,10-13,15,19H,3,6-9,14H2,1-2H3,(H,31,38)(H,34,37)
• InChIKey: PAKIRGPIHULWLE-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (CID 155074338) is N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is CCC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)NCc4cc(F)cc(F)c4OC4CCOCC4)c3)ccc2n1.

What is the InChIKey of N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

The InChIKey is PAKIRGPIHULWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-3-25(37)34-23-15-36-24(33-23)5-4-22(35-36)16-11-20(28(39-2)32-13-16)27(38)31-14-17-10-18(29)12-21(30)26(17)41-19-6-8-40-9-7-19/h4-5,10-13,15,19H,3,6-9,14H2,1-2H3,(H,31,38)(H,34,37).

What are the key properties of N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?

N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide has a molecular weight of 566.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155074338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).