2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one

C20H20F3N5OP2 — CID 170316857

About 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one

2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one (PubChem CID 170316857) has the molecular formula C20H20F3N5OP2 and a molecular weight of 465.36 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
• PubChem CID: 170316857
• Molecular Formula: C20H20F3N5OP2
• Molecular Weight: 465.36 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
• SMILES: O=c1ccc(-c2cnc(N3CCCC3C(F)(P)P)nc2)nn1Cc1ccc(F)cc1F
• InChI: InChI=1S/C20H20F3N5OP2/c21-14-4-3-12(15(22)8-14)11-28-18(29)6-5-16(26-28)13-9-24-19(25-10-13)27-7-1-2-17(27)20(23,30)31/h3-6,8-10,17H,1-2,7,11,30-31H2
• InChIKey: ZCBKMGCTRPPAGZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.36
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?

The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one (CID 170316857) is 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one.

What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?

The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one is O=c1ccc(-c2cnc(N3CCCC3C(F)(P)P)nc2)nn1Cc1ccc(F)cc1F.

What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?

The InChIKey is ZCBKMGCTRPPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OP2/c21-14-4-3-12(15(22)8-14)11-28-18(29)6-5-16(26-28)13-9-24-19(25-10-13)27-7-1-2-17(27)20(23,30)31/h3-6,8-10,17H,1-2,7,11,30-31H2.

What are the key properties of 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?

2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 465.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 170316857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).