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

C23H17ClFN5O2 — CID 146653480

IUPAC4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCO)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H17ClFN5O2/c24-19-11-18(21(25)28-22(19)27-9-10-31)20-16-3-1-2-4-17(16)23(32)30(29-20)13-15-7-5-14(12-26)6-8-15/h1-8,11,31H,9-10,13H2,(H,27,28)
InChIKeyGWLULZKRFYGCJL-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.58
Rot. Bonds6

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

4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653480) has the molecular formula C23H17ClFN5O2 and a molecular weight of 449.87 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653480
Molecular FormulaC23H17ClFN5O2
Molecular Weight449.87 g/mol
Exact Mass449.11
IUPAC Name4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCO)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H17ClFN5O2/c24-19-11-18(21(25)28-22(19)27-9-10-31)20-16-3-1-2-4-17(16)23(32)30(29-20)13-15-7-5-14(12-26)6-8-15/h1-8,11,31H,9-10,13H2,(H,27,28)
InChIKeyGWLULZKRFYGCJL-UHFFFAOYSA-N
XLogP3.58
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653480) is 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCO)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is GWLULZKRFYGCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2/c24-19-11-18(21(25)28-22(19)27-9-10-31)20-16-3-1-2-4-17(16)23(32)30(29-20)13-15-7-5-14(12-26)6-8-15/h1-8,11,31H,9-10,13H2,(H,27,28).
What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 449.87 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).