2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide

C23H15ClF5N5O4 — CID 166505634

About 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide

2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (PubChem CID 166505634) has the molecular formula C23H15ClF5N5O4 and a molecular weight of 555.85 g/mol. Its IUPAC name is 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
• PubChem CID: 166505634
• Molecular Formula: C23H15ClF5N5O4
• Molecular Weight: 555.85 g/mol
• Exact Mass: 555.07
• IUPAC Name: 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
• SMILES: CCN(C(=O)Cn1nc(-c2ccc(C(F)(F)F)c(Cl)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C23H15ClF5N5O4/c1-2-33(12-4-6-15-16(8-12)38-23(28,29)37-15)17(35)9-34-21(36)20-19(30-10-31-20)18(32-34)11-3-5-13(14(24)7-11)22(25,26)27/h3-8,10H,2,9H2,1H3,(H,30,31)
• InChIKey: SIGJXNSKMSDWGC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.85
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (CID 166505634) is 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide.

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

The canonical SMILES for 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide is CCN(C(=O)Cn1nc(-c2ccc(C(F)(F)F)c(Cl)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.

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

The InChIKey is SIGJXNSKMSDWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF5N5O4/c1-2-33(12-4-6-15-16(8-12)38-23(28,29)37-15)17(35)9-34-21(36)20-19(30-10-31-20)18(32-34)11-3-5-13(14(24)7-11)22(25,26)27/h3-8,10H,2,9H2,1H3,(H,30,31).

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

2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide has a molecular weight of 555.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide is sourced from PubChem (CID 166505634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).