1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

C24H23F2N8OP — CID 168991362

About 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 168991362) has the molecular formula C24H23F2N8OP and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 168991362
• Molecular Formula: C24H23F2N8OP
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-c3cc(C(F)(F)P)nn3C)n2)nn1
• InChI: InChI=1S/C24H23F2N8OP/c1-13-4-8-21(31-30-13)28-15-5-7-18-17(10-15)27-12-34(18)22-9-6-16(14(2)35)23(29-22)19-11-20(24(25,26)36)32-33(19)3/h4-12,14,35H,36H2,1-3H3,(H,28,31)
• InChIKey: PEGVINZTDJYAJF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	4.64
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 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 168991362) is 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-c3cc(C(F)(F)P)nn3C)n2)nn1.

What is the InChIKey of 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The InChIKey is PEGVINZTDJYAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N8OP/c1-13-4-8-21(31-30-13)28-15-5-7-18-17(10-15)27-12-34(18)22-9-6-16(14(2)35)23(29-22)19-11-20(24(25,26)36)32-33(19)3/h4-12,14,35H,36H2,1-3H3,(H,28,31).

What are the key properties of 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 508.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 168991362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).