3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid

C24H23FN6O2 — CID 123318275

IUPAC3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid
SMILESNNc1ccc(-c2ccc(NCCC(=O)O)c(F)c2)nc1NCc1ccc2ncccc2c1
InChIInChI=1S/C24H23FN6O2/c25-18-13-17(4-6-21(18)28-11-9-23(32)33)20-7-8-22(31-26)24(30-20)29-14-15-3-5-19-16(12-15)2-1-10-27-19/h1-8,10,12-13,28,31H,9,11,14,26H2,(H,29,30)(H,32,33)
InChIKeyIDTGPCLQMWOWSV-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.22
Rot. Bonds9

About 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid

3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid (PubChem CID 123318275) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid
PubChem CID123318275
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid
SMILESNNc1ccc(-c2ccc(NCCC(=O)O)c(F)c2)nc1NCc1ccc2ncccc2c1
InChIInChI=1S/C24H23FN6O2/c25-18-13-17(4-6-21(18)28-11-9-23(32)33)20-7-8-22(31-26)24(30-20)29-14-15-3-5-19-16(12-15)2-1-10-27-19/h1-8,10,12-13,28,31H,9,11,14,26H2,(H,29,30)(H,32,33)
InChIKeyIDTGPCLQMWOWSV-UHFFFAOYSA-N
XLogP4.22
TPSA125.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid (CID 123318275) is 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid is NNc1ccc(-c2ccc(NCCC(=O)O)c(F)c2)nc1NCc1ccc2ncccc2c1.
What is the InChIKey of 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid?
The InChIKey is IDTGPCLQMWOWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c25-18-13-17(4-6-21(18)28-11-9-23(32)33)20-7-8-22(31-26)24(30-20)29-14-15-3-5-19-16(12-15)2-1-10-27-19/h1-8,10,12-13,28,31H,9,11,14,26H2,(H,29,30)(H,32,33).
What are the key properties of 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid?
3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid has a molecular weight of 446.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[5-hydrazinyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]anilino]propanoic acid is sourced from PubChem (CID 123318275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).