methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate

C21H19F2N3O5 — CID 162265180

IUPACmethyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1F.COC(=O)c1cccnc1Nc1cc(F)cc(OC)c1
InChIInChI=1S/C14H13FN2O3.C7H6FNO2/c1-19-11-7-9(15)6-10(8-11)17-13-12(14(18)20-2)4-3-5-16-13;1-11-7(10)5-3-2-4-9-6(5)8/h3-8H,1-2H3,(H,16,17);2-4H,1H3
InChIKeyZZUQNQASCXYRRX-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate

methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate (PubChem CID 162265180) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate
PubChem CID162265180
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Namemethyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1F.COC(=O)c1cccnc1Nc1cc(F)cc(OC)c1
InChIInChI=1S/C14H13FN2O3.C7H6FNO2/c1-19-11-7-9(15)6-10(8-11)17-13-12(14(18)20-2)4-3-5-16-13;1-11-7(10)5-3-2-4-9-6(5)8/h3-8H,1-2H3,(H,16,17);2-4H,1H3
InChIKeyZZUQNQASCXYRRX-UHFFFAOYSA-N
XLogP3.77
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-methoxyanilino)-3-pyridinyl]-2-methylpropan-1-one
CID 54313685
methyl 2-[4-(1-hydroxy-2-methylpropyl)anilino]pyridine-3-carboxylate
CID 22603043
2-(3-fluoroanilino)-N-methoxypyridine-3-carboxamide
CID 47246328
2-(5-fluoro-2-methoxyanilino)pyridine-3-carboxylic acid
CID 178064933
2-(2-fluoroanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 23632516
2-(3-methoxyanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632895
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306
methyl 5-fluoro-2-(3-fluoroanilino)pyridine-3-carboxylate
CID 90092866
methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
CID 155133955
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 54612749
methyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
CID 79107091
N-(3-fluoro-5-methoxyphenyl)-4-methylpyrimidin-2-amine
CID 133362348

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate (CID 162265180) is methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate is COC(=O)c1cccnc1F.COC(=O)c1cccnc1Nc1cc(F)cc(OC)c1.
What is the InChIKey of methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate?
The InChIKey is ZZUQNQASCXYRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3.C7H6FNO2/c1-19-11-7-9(15)6-10(8-11)17-13-12(14(18)20-2)4-3-5-16-13;1-11-7(10)5-3-2-4-9-6(5)8/h3-8H,1-2H3,(H,16,17);2-4H,1H3.
What are the key properties of methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate?
methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate has a molecular weight of 431.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 162265180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).