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

C24H18F3N5O5 — CID 166505455

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

N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 166505455) has the molecular formula C24H18F3N5O5 and a molecular weight of 513.43 g/mol. Its IUPAC name is N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 166505455
• Molecular Formula: C24H18F3N5O5
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: O=C(Cn1nc(-c2cc(F)cc(CO)c2)c2nc[nH]c2c1=O)N(c1ccc2c(c1)OC(F)(F)O2)C1CC1
• InChI: InChI=1S/C24H18F3N5O5/c25-14-6-12(10-33)5-13(7-14)20-21-22(29-11-28-21)23(35)31(30-20)9-19(34)32(15-1-2-15)16-3-4-17-18(8-16)37-24(26,27)36-17/h3-8,11,15,33H,1-2,9-10H2,(H,28,29)
• InChIKey: HKSSBRYCDUHSJB-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 166505455) is N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

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

The canonical SMILES for N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is O=C(Cn1nc(-c2cc(F)cc(CO)c2)c2nc[nH]c2c1=O)N(c1ccc2c(c1)OC(F)(F)O2)C1CC1.

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

The InChIKey is HKSSBRYCDUHSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O5/c25-14-6-12(10-33)5-13(7-14)20-21-22(29-11-28-21)23(35)31(30-20)9-19(34)32(15-1-2-15)16-3-4-17-18(8-16)37-24(26,27)36-17/h3-8,11,15,33H,1-2,9-10H2,(H,28,29).

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

N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 513.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 166505455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).