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

C27H22ClF2N5O5 — CID 166505674

About 2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-(cyclopropylmethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505674) has the molecular formula C27H22ClF2N5O5 and a molecular weight of 569.95 g/mol. Its IUPAC name is 2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-(cyclopropylmethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505674
• Molecular Formula: C27H22ClF2N5O5
• Molecular Weight: 569.95 g/mol
• Exact Mass: 569.13
• IUPAC Name: 2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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(OCC3CC3)c(Cl)c2)c2nc[nH]c2c1=O)N(c1ccc2c(c1)OC(F)(F)O2)C1CC1
• InChI: InChI=1S/C27H22ClF2N5O5/c28-18-9-15(3-7-19(18)38-12-14-1-2-14)23-24-25(32-13-31-24)26(37)34(33-23)11-22(36)35(16-4-5-16)17-6-8-20-21(10-17)40-27(29,30)39-20/h3,6-10,13-14,16H,1-2,4-5,11-12H2,(H,31,32)
• InChIKey: XPBJTSQRJDZTTA-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.95
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-(cyclopropylmethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505674) is 2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-(cyclopropylmethoxy)phenyl]-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-(cyclopropylmethoxy)phenyl]-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(OCC3CC3)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-(cyclopropylmethoxy)phenyl]-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 XPBJTSQRJDZTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5O5/c28-18-9-15(3-7-19(18)38-12-14-1-2-14)23-24-25(32-13-31-24)26(37)34(33-23)11-22(36)35(16-4-5-16)17-6-8-20-21(10-17)40-27(29,30)39-20/h3,6-10,13-14,16H,1-2,4-5,11-12H2,(H,31,32).

What are the key properties of 2-[7-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-(cyclopropylmethoxy)phenyl]-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 569.95 g/mol, XLogP of 4.75, 8 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-(cyclopropylmethoxy)phenyl]-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 166505674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).