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

C23H18ClF2N5O5 — CID 166505363

About 2-[7-[3-chloro-5-(hydroxymethyl)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-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (PubChem CID 166505363) has the molecular formula C23H18ClF2N5O5 and a molecular weight of 517.88 g/mol. Its IUPAC name is 2-[7-[3-chloro-5-(hydroxymethyl)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-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
• PubChem CID: 166505363
• Molecular Formula: C23H18ClF2N5O5
• Molecular Weight: 517.88 g/mol
• Exact Mass: 517.10
• IUPAC Name: 2-[7-[3-chloro-5-(hydroxymethyl)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(-c2cc(Cl)cc(CO)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C23H18ClF2N5O5/c1-2-30(15-3-4-16-17(8-15)36-23(25,26)35-16)18(33)9-31-22(34)21-20(27-11-28-21)19(29-31)13-5-12(10-32)6-14(24)7-13/h3-8,11,32H,2,9-10H2,1H3,(H,27,28)
• InChIKey: ZSUMXJUTVALKLI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.88
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-chloro-5-(hydroxymethyl)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-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (CID 166505363) is 2-[7-[3-chloro-5-(hydroxymethyl)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-5-(hydroxymethyl)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-5-(hydroxymethyl)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(-c2cc(Cl)cc(CO)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 2-[7-[3-chloro-5-(hydroxymethyl)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 ZSUMXJUTVALKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O5/c1-2-30(15-3-4-16-17(8-15)36-23(25,26)35-16)18(33)9-31-22(34)21-20(27-11-28-21)19(29-31)13-5-12(10-32)6-14(24)7-13/h3-8,11,32H,2,9-10H2,1H3,(H,27,28).

What are the key properties of 2-[7-[3-chloro-5-(hydroxymethyl)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-5-(hydroxymethyl)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 517.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-chloro-5-(hydroxymethyl)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 166505363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).