N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide

C24H17F6N5O5 — CID 166505775

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 166505775) has the molecular formula C24H17F6N5O5 and a molecular weight of 569.42 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 166505775
• Molecular Formula: C24H17F6N5O5
• Molecular Weight: 569.42 g/mol
• Exact Mass: 569.11
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: CCN(C(=O)Cn1nc(-c2cc(F)cc(OCC(F)(F)F)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C24H17F6N5O5/c1-2-34(14-3-4-16-17(8-14)40-24(29,30)39-16)18(36)9-35-22(37)21-20(31-11-32-21)19(33-35)12-5-13(25)7-15(6-12)38-10-23(26,27)28/h3-8,11H,2,9-10H2,1H3,(H,31,32)
• InChIKey: AOIHOTKBNZUGNE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 166505775) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?

The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is CCN(C(=O)Cn1nc(-c2cc(F)cc(OCC(F)(F)F)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?

The InChIKey is AOIHOTKBNZUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O5/c1-2-34(14-3-4-16-17(8-14)40-24(29,30)39-16)18(36)9-35-22(37)21-20(31-11-32-21)19(33-35)12-5-13(25)7-15(6-12)38-10-23(26,27)28/h3-8,11H,2,9-10H2,1H3,(H,31,32).

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 569.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 166505775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).