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

C26H22ClF2N5O5 — CID 166505629

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

2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505629) has the molecular formula C26H22ClF2N5O5 and a molecular weight of 557.94 g/mol. Its IUPAC name is 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505629
• Molecular Formula: C26H22ClF2N5O5
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: CC(C)Oc1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1Cl
• InChI: InChI=1S/C26H22ClF2N5O5/c1-13(2)37-18-7-3-14(9-17(18)27)22-23-24(31-12-30-23)25(36)33(32-22)11-21(35)34(15-4-5-15)16-6-8-19-20(10-16)39-26(28,29)38-19/h3,6-10,12-13,15H,4-5,11H2,1-2H3,(H,30,31)
• InChIKey: JBEHMPQMIMMHDC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505629) is 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

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

The canonical SMILES for 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is CC(C)Oc1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1Cl.

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

The InChIKey is JBEHMPQMIMMHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O5/c1-13(2)37-18-7-3-14(9-17(18)27)22-23-24(31-12-30-23)25(36)33(32-22)11-21(35)34(15-4-5-15)16-6-8-19-20(10-16)39-26(28,29)38-19/h3,6-10,12-13,15H,4-5,11H2,1-2H3,(H,30,31).

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

2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 557.94 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-chloro-4-propan-2-yloxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 166505629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).