2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid

C20H16FN3O2 — CID 123578208

IUPAC2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid
SMILES[H]/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)O)c1N
InChIInChI=1S/C20H16FN3O2/c1-11-7-12(4-5-17(11)21)19-15(3-2-6-24-19)13-8-14(10-22)18(23)16(9-13)20(25)26/h2-10,22H,23H2,1H3,(H,25,26)/b22-10+
InChIKeyJIQFYWYGAFBSQB-LSHDLFTRSA-N
MW349.37 g/mol
LogP4.14
Rot. Bonds4

About 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid

2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid (PubChem CID 123578208) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid
PubChem CID123578208
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid
SMILES[H]/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)O)c1N
InChIInChI=1S/C20H16FN3O2/c1-11-7-12(4-5-17(11)21)19-15(3-2-6-24-19)13-8-14(10-22)18(23)16(9-13)20(25)26/h2-10,22H,23H2,1H3,(H,25,26)/b22-10+
InChIKeyJIQFYWYGAFBSQB-LSHDLFTRSA-N
XLogP4.14
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid?
The IUPAC name of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid (CID 123578208) is 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid.
What is the SMILES notation for 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid?
The canonical SMILES for 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid is [H]/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid?
The InChIKey is JIQFYWYGAFBSQB-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-11-7-12(4-5-17(11)21)19-15(3-2-6-24-19)13-8-14(10-22)18(23)16(9-13)20(25)26/h2-10,22H,23H2,1H3,(H,25,26)/b22-10+.
What are the key properties of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid?
2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid has a molecular weight of 349.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methanimidoylbenzoic acid is sourced from PubChem (CID 123578208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).