2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid

C23H25F2N4O5P — CID 176918451

About 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid

2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918451) has the molecular formula C23H25F2N4O5P and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
• PubChem CID: 176918451
• Molecular Formula: C23H25F2N4O5P
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
• SMILES: COc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(CC(=O)c3ccc(F)c(F)c3)c(=O)c12
• InChI: InChI=1S/C23H25F2N4O5P/c1-34-22-21-16(11-20(27-22)28-7-4-14(5-8-28)6-9-35(32)33)12-26-29(23(21)31)13-19(30)15-2-3-17(24)18(25)10-15/h2-3,10-12,14,32-33H,4-9,13H2,1H3
• InChIKey: RJIRVXUAHBTBHN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?

The IUPAC name of 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918451) is 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

What is the SMILES notation for 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?

The canonical SMILES for 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is COc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(CC(=O)c3ccc(F)c(F)c3)c(=O)c12.

What is the InChIKey of 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?

The InChIKey is RJIRVXUAHBTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N4O5P/c1-34-22-21-16(11-20(27-22)28-7-4-14(5-8-28)6-9-35(32)33)12-26-29(23(21)31)13-19(30)15-2-3-17(24)18(25)10-15/h2-3,10-12,14,32-33H,4-9,13H2,1H3.

What are the key properties of 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?

2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 506.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).