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

C24H19ClFN5O2 — CID 146653452

IUPAC4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCO)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19ClFN5O2/c25-20-12-19(22(26)29-23(20)28-10-3-11-32)21-17-4-1-2-5-18(17)24(33)31(30-21)14-16-8-6-15(13-27)7-9-16/h1-2,4-9,12,32H,3,10-11,14H2,(H,28,29)
InChIKeyNAWYWXGYIZPBGH-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.97
Rot. Bonds7

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

4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653452) 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-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653452
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Name4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCO)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19ClFN5O2/c25-20-12-19(22(26)29-23(20)28-10-3-11-32)21-17-4-1-2-5-18(17)24(33)31(30-21)14-16-8-6-15(13-27)7-9-16/h1-2,4-9,12,32H,3,10-11,14H2,(H,28,29)
InChIKeyNAWYWXGYIZPBGH-UHFFFAOYSA-N
XLogP3.97
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653452) is 4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCO)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is NAWYWXGYIZPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c25-20-12-19(22(26)29-23(20)28-10-3-11-32)21-17-4-1-2-5-18(17)24(33)31(30-21)14-16-8-6-15(13-27)7-9-16/h1-2,4-9,12,32H,3,10-11,14H2,(H,28,29).
What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 463.90 g/mol, XLogP of 3.97, 7 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-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).