4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C25H22FN5O — CID 146653559

IUPAC4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCC(C)(C)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H22FN5O/c1-25(2,3)29-21-13-12-20(23(26)28-21)22-18-6-4-5-7-19(18)24(32)31(30-22)15-17-10-8-16(14-27)9-11-17/h4-13H,15H2,1-3H3,(H,28,29)
InChIKeyPTODMCZLZPQOGC-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.73
Rot. Bonds4

About 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653559) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653559
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCC(C)(C)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H22FN5O/c1-25(2,3)29-21-13-12-20(23(26)28-21)22-18-6-4-5-7-19(18)24(32)31(30-22)15-17-10-8-16(14-27)9-11-17/h4-13H,15H2,1-3H3,(H,28,29)
InChIKeyPTODMCZLZPQOGC-UHFFFAOYSA-N
XLogP4.73
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653559) is 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(C)(C)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is PTODMCZLZPQOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-25(2,3)29-21-13-12-20(23(26)28-21)22-18-6-4-5-7-19(18)24(32)31(30-22)15-17-10-8-16(14-27)9-11-17/h4-13H,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).