5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide

C31H31F2N7O4 — CID 25204724

About 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide

5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide (PubChem CID 25204724) has the molecular formula C31H31F2N7O4 and a molecular weight of 603.63 g/mol. Its IUPAC name is 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide.

Molecular Properties

• Compound Name: 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide
• PubChem CID: 25204724
• Molecular Formula: C31H31F2N7O4
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.24
• IUPAC Name: 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide
• SMILES: CCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C31H31F2N7O4/c1-2-12-43-28-7-6-20(15-23(28)31(41)34-8-9-39-10-13-42-14-11-39)25-16-21(44-38-25)18-40-19-27-26(17-35-40)36-30(37-27)22-4-3-5-24(32)29(22)33/h3-7,15-17,19H,2,8-14,18H2,1H3,(H,34,41)
• InChIKey: UXWZKOYFHWXDFH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 120.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide?

The IUPAC name of 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide (CID 25204724) is 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide.

What is the SMILES notation for 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide?

The canonical SMILES for 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide is CCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1C(=O)NCCN1CCOCC1.

What is the InChIKey of 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide?

The InChIKey is UXWZKOYFHWXDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O4/c1-2-12-43-28-7-6-20(15-23(28)31(41)34-8-9-39-10-13-42-14-11-39)25-16-21(44-38-25)18-40-19-27-26(17-35-40)36-30(37-27)22-4-3-5-24(32)29(22)33/h3-7,15-17,19H,2,8-14,18H2,1H3,(H,34,41).

What are the key properties of 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide?

5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide has a molecular weight of 603.63 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-2-propoxybenzamide is sourced from PubChem (CID 25204724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).