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

C31H33F2N5O4 — CID 166505704

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

N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505704) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505704
• Molecular Formula: C31H33F2N5O4
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: CC(C)(C)c1cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C31H33F2N5O4/c1-29(2,3)18-11-17(12-19(13-18)30(4,5)6)25-26-27(35-16-34-26)28(40)37(36-25)15-24(39)38(20-7-8-20)21-9-10-22-23(14-21)42-31(32,33)41-22/h9-14,16,20H,7-8,15H2,1-6H3,(H,34,35)
• InChIKey: RVSDUQPVCGGGDF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505704) is N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

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

The canonical SMILES for N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is CC(C)(C)c1cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc(C(C)(C)C)c1.

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

The InChIKey is RVSDUQPVCGGGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-29(2,3)18-11-17(12-19(13-18)30(4,5)6)25-26-27(35-16-34-26)28(40)37(36-25)15-24(39)38(20-7-8-20)21-9-10-22-23(14-21)42-31(32,33)41-22/h9-14,16,20H,7-8,15H2,1-6H3,(H,34,35).

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

N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 577.63 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[7-(3,5-ditert-butylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 166505704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).