4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C27H24FN5O3 — CID 146653476

About 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653476) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 146653476
• Molecular Formula: C27H24FN5O3
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.19
• IUPAC Name: 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CC1(C)OCC(CNc2ccc(-c3nn(Cc4ccc(C#N)cc4)c(=O)c4ccccc34)c(F)n2)O1
• InChI: InChI=1S/C27H24FN5O3/c1-27(2)35-16-19(36-27)14-30-23-12-11-22(25(28)31-23)24-20-5-3-4-6-21(20)26(34)33(32-24)15-18-9-7-17(13-29)8-10-18/h3-12,19H,14-16H2,1-2H3,(H,30,31)
• InChIKey: DIGMMJYYDCAUST-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653476) is 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC1(C)OCC(CNc2ccc(-c3nn(Cc4ccc(C#N)cc4)c(=O)c4ccccc34)c(F)n2)O1.

What is the InChIKey of 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is DIGMMJYYDCAUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-27(2)35-16-19(36-27)14-30-23-12-11-22(25(28)31-23)24-20-5-3-4-6-21(20)26(34)33(32-24)15-18-9-7-17(13-29)8-10-18/h3-12,19H,14-16H2,1-2H3,(H,30,31).

What are the key properties of 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 485.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).