methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate

C14H11BrClFN2O2 — CID 87341999

IUPACmethyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2ccccc2F)c1Br
InChIInChI=1S/C14H11BrClFN2O2/c1-21-14(20)13-12(15)10(6-11(16)19-13)18-7-8-4-2-3-5-9(8)17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyZBWIMVIXJVWBHB-UHFFFAOYSA-N
MW373.61 g/mol
LogP4.04
Rot. Bonds4

About methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate

methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate (PubChem CID 87341999) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate
PubChem CID87341999
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC Namemethyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2ccccc2F)c1Br
InChIInChI=1S/C14H11BrClFN2O2/c1-21-14(20)13-12(15)10(6-11(16)19-13)18-7-8-4-2-3-5-9(8)17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyZBWIMVIXJVWBHB-UHFFFAOYSA-N
XLogP4.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate (CID 87341999) is methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)cc(NCc2ccccc2F)c1Br.
What is the InChIKey of methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate?
The InChIKey is ZBWIMVIXJVWBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c1-21-14(20)13-12(15)10(6-11(16)19-13)18-7-8-4-2-3-5-9(8)17/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate?
methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate has a molecular weight of 373.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-chloro-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 87341999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).