6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate

C34H32FN5O6 — CID 159277489

IUPAC6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(F)nc1.COC(=O)c1ccc(NCc2ccccc2)nc1.O=C(O)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C14H14N2O2.C13H12N2O2.C7H6FNO2/c1-18-14(17)12-7-8-13(16-10-12)15-9-11-5-3-2-4-6-11;16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;1-11-7(10)5-2-3-6(8)9-4-5/h2-8,10H,9H2,1H3,(H,15,16);1-7,9H,8H2,(H,14,15)(H,16,17);2-4H,1H3
InChIKeyKYMOSOJZXAUGKG-UHFFFAOYSA-N
MW625.66 g/mol
LogP5.88
Rot. Bonds9

About 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate

6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate (PubChem CID 159277489) has the molecular formula C34H32FN5O6 and a molecular weight of 625.66 g/mol. Its IUPAC name is 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate
PubChem CID159277489
Molecular FormulaC34H32FN5O6
Molecular Weight625.66 g/mol
Exact Mass625.23
IUPAC Name6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(F)nc1.COC(=O)c1ccc(NCc2ccccc2)nc1.O=C(O)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C14H14N2O2.C13H12N2O2.C7H6FNO2/c1-18-14(17)12-7-8-13(16-10-12)15-9-11-5-3-2-4-6-11;16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;1-11-7(10)5-2-3-6(8)9-4-5/h2-8,10H,9H2,1H3,(H,15,16);1-7,9H,8H2,(H,14,15)(H,16,17);2-4H,1H3
InChIKeyKYMOSOJZXAUGKG-UHFFFAOYSA-N
XLogP5.88
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
methyl 6-[(2-phenylmethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 18791405
6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid
CID 28740301
methyl 2-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156658
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
CID 70030493
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
6-[(4-fluorophenyl)methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 78956311
N-benzyl-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 109152863
methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109255488
6-(benzylamino)-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109155532
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate?
The IUPAC name of 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate (CID 159277489) is 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate.
What is the SMILES notation for 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate?
The canonical SMILES for 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate is COC(=O)c1ccc(F)nc1.COC(=O)c1ccc(NCc2ccccc2)nc1.O=C(O)c1ccc(NCc2ccccc2)nc1.
What is the InChIKey of 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate?
The InChIKey is KYMOSOJZXAUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C13H12N2O2.C7H6FNO2/c1-18-14(17)12-7-8-13(16-10-12)15-9-11-5-3-2-4-6-11;16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;1-11-7(10)5-2-3-6(8)9-4-5/h2-8,10H,9H2,1H3,(H,15,16);1-7,9H,8H2,(H,14,15)(H,16,17);2-4H,1H3.
What are the key properties of 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate?
6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate has a molecular weight of 625.66 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 159277489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).