methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate

C13H9BrCl2FN3O2 — CID 87340794

IUPACmethyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(NCc2ncccc2Cl)c1Br
InChIInChI=1S/C13H9BrCl2FN3O2/c1-22-13(21)11-8(14)10(9(17)12(16)20-11)19-5-7-6(15)3-2-4-18-7/h2-4H,5H2,1H3,(H,19,20)
InChIKeyROFLABOCAAQQJO-UHFFFAOYSA-N
MW409.04 g/mol
LogP4.08
Rot. Bonds4

About methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate

methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate (PubChem CID 87340794) has the molecular formula C13H9BrCl2FN3O2 and a molecular weight of 409.04 g/mol. Its IUPAC name is methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate
PubChem CID87340794
Molecular FormulaC13H9BrCl2FN3O2
Molecular Weight409.04 g/mol
Exact Mass406.92
IUPAC Namemethyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(NCc2ncccc2Cl)c1Br
InChIInChI=1S/C13H9BrCl2FN3O2/c1-22-13(21)11-8(14)10(9(17)12(16)20-11)19-5-7-6(15)3-2-4-18-7/h2-4H,5H2,1H3,(H,19,20)
InChIKeyROFLABOCAAQQJO-UHFFFAOYSA-N
XLogP4.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.04
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate (CID 87340794) is methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(F)c(NCc2ncccc2Cl)c1Br.
What is the InChIKey of methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate?
The InChIKey is ROFLABOCAAQQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FN3O2/c1-22-13(21)11-8(14)10(9(17)12(16)20-11)19-5-7-6(15)3-2-4-18-7/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate?
methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate has a molecular weight of 409.04 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 87340794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).