N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide

C26H28F2N8O2 — CID 123980810

About N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide

N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (PubChem CID 123980810) has the molecular formula C26H28F2N8O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
• PubChem CID: 123980810
• Molecular Formula: C26H28F2N8O2
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
• SMILES: COc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(NC(C)=O)C(N)C4)n3n2)c(F)c1
• InChI: InChI=1S/C26H28F2N8O2/c1-14-12-35(13-20(29)25(14)32-15(2)37)23-6-7-30-11-22(23)33-26-31-10-16-4-5-21(34-36(16)26)24-18(27)8-17(38-3)9-19(24)28/h4-11,14,20,25H,12-13,29H2,1-3H3,(H,31,33)(H,32,37)
• InChIKey: WDCYUEVTBDBPII-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 122.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The IUPAC name of N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (CID 123980810) is N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

What is the SMILES notation for N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The canonical SMILES for N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is COc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(NC(C)=O)C(N)C4)n3n2)c(F)c1.

What is the InChIKey of N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

The InChIKey is WDCYUEVTBDBPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O2/c1-14-12-35(13-20(29)25(14)32-15(2)37)23-6-7-30-11-22(23)33-26-31-10-16-4-5-21(34-36(16)26)24-18(27)8-17(38-3)9-19(24)28/h4-11,14,20,25H,12-13,29H2,1-3H3,(H,31,33)(H,32,37).

What are the key properties of N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?

N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide has a molecular weight of 522.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 123980810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).