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

C24H19ClFN5O2 — CID 146653544

IUPAC4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C24H19ClFN5O2/c1-33-11-10-28-23-20(25)12-19(22(26)29-23)21-17-4-2-3-5-18(17)24(32)31(30-21)14-16-8-6-15(13-27)7-9-16/h2-9,12H,10-11,14H2,1H3,(H,28,29)
InChIKeyGOIIBCWSRHZKJQ-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.23
Rot. Bonds7

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

4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653544) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653544
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Name4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C24H19ClFN5O2/c1-33-11-10-28-23-20(25)12-19(22(26)29-23)21-17-4-2-3-5-18(17)24(32)31(30-21)14-16-8-6-15(13-27)7-9-16/h2-9,12H,10-11,14H2,1H3,(H,28,29)
InChIKeyGOIIBCWSRHZKJQ-UHFFFAOYSA-N
XLogP4.23
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653544) is 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is COCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is GOIIBCWSRHZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-33-11-10-28-23-20(25)12-19(22(26)29-23)21-17-4-2-3-5-18(17)24(32)31(30-21)14-16-8-6-15(13-27)7-9-16/h2-9,12H,10-11,14H2,1H3,(H,28,29).
What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 463.90 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 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-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).