ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate

C26H21ClFN5O3 — CID 146653406

IUPACethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C26H21ClFN5O3/c1-2-36-22(34)11-12-30-25-21(27)13-20(24(28)31-25)23-18-5-3-4-6-19(18)26(35)33(32-23)15-17-9-7-16(14-29)8-10-17/h3-10,13H,2,11-12,15H2,1H3,(H,30,31)
InChIKeyZWLSFHQQAHWXMB-UHFFFAOYSA-N
MW505.94 g/mol
LogP4.54
Rot. Bonds8

About ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate

ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate (PubChem CID 146653406) has the molecular formula C26H21ClFN5O3 and a molecular weight of 505.94 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
PubChem CID146653406
Molecular FormulaC26H21ClFN5O3
Molecular Weight505.94 g/mol
Exact Mass505.13
IUPAC Nameethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C26H21ClFN5O3/c1-2-36-22(34)11-12-30-25-21(27)13-20(24(28)31-25)23-18-5-3-4-6-19(18)26(35)33(32-23)15-17-9-7-16(14-29)8-10-17/h3-10,13H,2,11-12,15H2,1H3,(H,30,31)
InChIKeyZWLSFHQQAHWXMB-UHFFFAOYSA-N
XLogP4.54
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate 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 ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate (CID 146653406) is ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate is CCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
The InChIKey is ZWLSFHQQAHWXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3/c1-2-36-22(34)11-12-30-25-21(27)13-20(24(28)31-25)23-18-5-3-4-6-19(18)26(35)33(32-23)15-17-9-7-16(14-29)8-10-17/h3-10,13H,2,11-12,15H2,1H3,(H,30,31).
What are the key properties of ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate has a molecular weight of 505.94 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 146653406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).