[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C25H29F2N5O5 — CID 159298073

About [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 159298073) has the molecular formula C25H29F2N5O5 and a molecular weight of 517.53 g/mol. Its IUPAC name is [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
• PubChem CID: 159298073
• Molecular Formula: C25H29F2N5O5
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.21
• IUPAC Name: [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
• SMILES: Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)CNC(=O)OC(C)(C)C)c3)n2)cn1
• InChI: InChI=1S/C25H29F2N5O5/c1-24(2,3)37-23(35)28-15-25(26,27)16-36-22(34)12-18-7-5-6-17(10-18)11-20-21(33)8-9-32(30-20)19-13-29-31(4)14-19/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,28,35)
• InChIKey: LAZDLMZJLBLHAD-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?

The IUPAC name of [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 159298073) is [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

What is the SMILES notation for [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?

The canonical SMILES for [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)CNC(=O)OC(C)(C)C)c3)n2)cn1.

What is the InChIKey of [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?

The InChIKey is LAZDLMZJLBLHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O5/c1-24(2,3)37-23(35)28-15-25(26,27)16-36-22(34)12-18-7-5-6-17(10-18)11-20-21(33)8-9-32(30-20)19-13-29-31(4)14-19/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,28,35).

What are the key properties of [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?

[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 517.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 159298073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).