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

C23H16ClF2N5O5 — CID 166505459

About 2-[7-(3-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505459) has the molecular formula C23H16ClF2N5O5 and a molecular weight of 515.86 g/mol. Its IUPAC name is 2-[7-(3-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505459
• Molecular Formula: C23H16ClF2N5O5
• Molecular Weight: 515.86 g/mol
• Exact Mass: 515.08
• IUPAC Name: 2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: O=C(Cn1nc(-c2ccc(O)c(Cl)c2)c2nc[nH]c2c1=O)N(c1ccc2c(c1)OC(F)(F)O2)C1CC1
• InChI: InChI=1S/C23H16ClF2N5O5/c24-14-7-11(1-5-15(14)32)19-20-21(28-10-27-20)22(34)30(29-19)9-18(33)31(12-2-3-12)13-4-6-16-17(8-13)36-23(25,26)35-16/h1,4-8,10,12,32H,2-3,9H2,(H,27,28)
• InChIKey: VOJNHMJJUPWCQH-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.86
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505459) is 2-[7-(3-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is O=C(Cn1nc(-c2ccc(O)c(Cl)c2)c2nc[nH]c2c1=O)N(c1ccc2c(c1)OC(F)(F)O2)C1CC1.

What is the InChIKey of 2-[7-(3-chloro-4-hydroxyphenyl)-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 VOJNHMJJUPWCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O5/c24-14-7-11(1-5-15(14)32)19-20-21(28-10-27-20)22(34)30(29-19)9-18(33)31(12-2-3-12)13-4-6-16-17(8-13)36-23(25,26)35-16/h1,4-8,10,12,32H,2-3,9H2,(H,27,28).

What are the key properties of 2-[7-(3-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-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 515.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-chloro-4-hydroxyphenyl)-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 166505459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).