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

C25H21ClFN5O2 — CID 146653438

IUPAC4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H21ClFN5O2/c1-34-12-4-11-29-24-21(26)13-20(23(27)30-24)22-18-5-2-3-6-19(18)25(33)32(31-22)15-17-9-7-16(14-28)8-10-17/h2-3,5-10,13H,4,11-12,15H2,1H3,(H,29,30)
InChIKeyRZRCPEVMZMLNBP-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.62
Rot. Bonds8

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

4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653438) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653438
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H21ClFN5O2/c1-34-12-4-11-29-24-21(26)13-20(23(27)30-24)22-18-5-2-3-6-19(18)25(33)32(31-22)15-17-9-7-16(14-28)8-10-17/h2-3,5-10,13H,4,11-12,15H2,1H3,(H,29,30)
InChIKeyRZRCPEVMZMLNBP-UHFFFAOYSA-N
XLogP4.62
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.62
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'}

Analyze 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-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-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653438) is 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is COCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is RZRCPEVMZMLNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-34-12-4-11-29-24-21(26)13-20(23(27)30-24)22-18-5-2-3-6-19(18)25(33)32(31-22)15-17-9-7-16(14-28)8-10-17/h2-3,5-10,13H,4,11-12,15H2,1H3,(H,29,30).
What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 477.93 g/mol, XLogP of 4.62, 8 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-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).