3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid

C20H16ClN3O3 — CID 53233876

IUPAC3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ncccc1NCc1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C20H16ClN3O3/c21-16-9-8-13(12-24-16)11-23-15-7-4-10-22-18(15)19(25)17(20(26)27)14-5-2-1-3-6-14/h1-10,12,17,23H,11H2,(H,26,27)
InChIKeyUNJOFPOCMSYTLC-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.79
Rot. Bonds7

About 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid

3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid (PubChem CID 53233876) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid
PubChem CID53233876
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ncccc1NCc1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C20H16ClN3O3/c21-16-9-8-13(12-24-16)11-23-15-7-4-10-22-18(15)19(25)17(20(26)27)14-5-2-1-3-6-14/h1-10,12,17,23H,11H2,(H,26,27)
InChIKeyUNJOFPOCMSYTLC-UHFFFAOYSA-N
XLogP3.79
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-2-methylpyridin-3-amine
CID 115748626
3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid
CID 174953023
2-[(6-chloro-3-pyridinyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319280
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol
CID 87808166
(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
CID 129239128
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950095
N-[(6-chloro-3-pyridinyl)methyl]-2,3,4-trifluoroaniline
CID 163207536
5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid
CID 150537732
diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate
CID 145325380
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
3-(6-chloro-3-pyridinyl)-2-(4-fluorophenyl)propanoic acid
CID 83066559

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid (CID 53233876) is 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid is O=C(O)C(C(=O)c1ncccc1NCc1ccc(Cl)nc1)c1ccccc1.
What is the InChIKey of 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid?
The InChIKey is UNJOFPOCMSYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-16-9-8-13(12-24-16)11-23-15-7-4-10-22-18(15)19(25)17(20(26)27)14-5-2-1-3-6-14/h1-10,12,17,23H,11H2,(H,26,27).
What are the key properties of 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid?
3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid has a molecular weight of 381.82 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 53233876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).