4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C26H23ClFN5O2 — CID 146653469

About 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653469) has the molecular formula C26H23ClFN5O2 and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 146653469
• Molecular Formula: C26H23ClFN5O2
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.15
• IUPAC Name: 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CCOCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
• InChI: InChI=1S/C26H23ClFN5O2/c1-2-35-13-5-12-30-25-22(27)14-21(24(28)31-25)23-19-6-3-4-7-20(19)26(34)33(32-23)16-18-10-8-17(15-29)9-11-18/h3-4,6-11,14H,2,5,12-13,16H2,1H3,(H,30,31)
• InChIKey: YKBNYDMCPZAKBD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653469) is 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CCOCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.

What is the InChIKey of 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is YKBNYDMCPZAKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2/c1-2-35-13-5-12-30-25-22(27)14-21(24(28)31-25)23-19-6-3-4-7-20(19)26(34)33(32-23)16-18-10-8-17(15-29)9-11-18/h3-4,6-11,14H,2,5,12-13,16H2,1H3,(H,30,31).

What are the key properties of 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 491.95 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).