ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate

C15H13ClF2N2O2 — CID 58440220

IUPACethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H13ClF2N2O2/c1-2-22-15(21)12-8-20-14(16)6-13(12)19-7-9-3-10(17)5-11(18)4-9/h3-6,8H,2,7H2,1H3,(H,19,20)
InChIKeyCUGOKYGWPZEVBP-UHFFFAOYSA-N
MW326.73 g/mol
LogP3.80
Rot. Bonds5

About ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate

ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate (PubChem CID 58440220) has the molecular formula C15H13ClF2N2O2 and a molecular weight of 326.73 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate
PubChem CID58440220
Molecular FormulaC15H13ClF2N2O2
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Nameethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H13ClF2N2O2/c1-2-22-15(21)12-8-20-14(16)6-13(12)19-7-9-3-10(17)5-11(18)4-9/h3-6,8H,2,7H2,1H3,(H,19,20)
InChIKeyCUGOKYGWPZEVBP-UHFFFAOYSA-N
XLogP3.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate (CID 58440220) is ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate?
The InChIKey is CUGOKYGWPZEVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O2/c1-2-22-15(21)12-8-20-14(16)6-13(12)19-7-9-3-10(17)5-11(18)4-9/h3-6,8H,2,7H2,1H3,(H,19,20).
What are the key properties of ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate has a molecular weight of 326.73 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 58440220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).