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

C24H17ClFN5O3 — CID 146653463

IUPAC3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCC(=O)O)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H17ClFN5O3/c25-19-11-18(22(26)29-23(19)28-10-9-20(32)33)21-16-3-1-2-4-17(16)24(34)31(30-21)13-15-7-5-14(12-27)6-8-15/h1-8,11H,9-10,13H2,(H,28,29)(H,32,33)
InChIKeyPERAEMXMVFACJZ-UHFFFAOYSA-N
MW477.88 g/mol
LogP4.06
Rot. Bonds7

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

3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid (PubChem CID 146653463) has the molecular formula C24H17ClFN5O3 and a molecular weight of 477.88 g/mol. Its IUPAC name is 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
PubChem CID146653463
Molecular FormulaC24H17ClFN5O3
Molecular Weight477.88 g/mol
Exact Mass477.10
IUPAC Name3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCC(=O)O)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H17ClFN5O3/c25-19-11-18(22(26)29-23(19)28-10-9-20(32)33)21-16-3-1-2-4-17(16)24(34)31(30-21)13-15-7-5-14(12-27)6-8-15/h1-8,11H,9-10,13H2,(H,28,29)(H,32,33)
InChIKeyPERAEMXMVFACJZ-UHFFFAOYSA-N
XLogP4.06
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 54.06
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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Related Compounds

Methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
CID 146653408
4-[[4-[5-Chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653457
4-[[4-[5-Chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653480
Hbv-IN-4
CID 146653485
4-[[4-[5-Chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653544
4-[[4-[2-Fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653546
4-[[4-(6-Amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653861
4-[[4-[2-Fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653863
4-[[4-[5-chloro-6-[[(2R)-2,3-dihydroxypropyl]amino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 156015774
4-[[4-[5-chloro-6-[[(2S)-2,3-dihydroxypropyl]amino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 156021985
4-[[4-[5-Chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653452
N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide
CID 146653862

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid (CID 146653463) is 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid is N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCC(=O)O)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid?
The InChIKey is PERAEMXMVFACJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O3/c25-19-11-18(22(26)29-23(19)28-10-9-20(32)33)21-16-3-1-2-4-17(16)24(34)31(30-21)13-15-7-5-14(12-27)6-8-15/h1-8,11H,9-10,13H2,(H,28,29)(H,32,33).
What are the key properties of 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid?
3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid has a molecular weight of 477.88 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 146653463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).