methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate

C13H10BrClFN3O2 — CID 58886673

IUPACmethyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H10BrClFN3O2/c1-21-13(20)7-5-18-12(17)10(16)11(7)19-9-3-2-6(14)4-8(9)15/h2-5H,1H3,(H3,17,18,19)
InChIKeyQHDJLYUSNZJRLA-UHFFFAOYSA-N
MW374.60 g/mol
LogP3.75
Rot. Bonds3

About methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate

methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate (PubChem CID 58886673) has the molecular formula C13H10BrClFN3O2 and a molecular weight of 374.60 g/mol. Its IUPAC name is methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate
PubChem CID58886673
Molecular FormulaC13H10BrClFN3O2
Molecular Weight374.60 g/mol
Exact Mass372.96
IUPAC Namemethyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H10BrClFN3O2/c1-21-13(20)7-5-18-12(17)10(16)11(7)19-9-3-2-6(14)4-8(9)15/h2-5H,1H3,(H3,17,18,19)
InChIKeyQHDJLYUSNZJRLA-UHFFFAOYSA-N
XLogP3.75
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate (CID 58886673) is methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate is COC(=O)c1cnc(N)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
The InChIKey is QHDJLYUSNZJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN3O2/c1-21-13(20)7-5-18-12(17)10(16)11(7)19-9-3-2-6(14)4-8(9)15/h2-5H,1H3,(H3,17,18,19).
What are the key properties of methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate has a molecular weight of 374.60 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 58886673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).