benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride

C20H16Cl2F2N2O3 — CID 134586705

IUPACbenzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)cc(N)c2F)c1F.Cl
InChIInChI=1S/C20H15ClF2N2O3.ClH/c1-27-19-13(21)8-7-12(16(19)22)18-17(23)14(24)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H2,24,25);1H
InChIKeyLRCLINNGDPQDGR-UHFFFAOYSA-N
MW441.26 g/mol
LogP5.05
Rot. Bonds5

About benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride

benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride (PubChem CID 134586705) has the molecular formula C20H16Cl2F2N2O3 and a molecular weight of 441.26 g/mol. Its IUPAC name is benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride
PubChem CID134586705
Molecular FormulaC20H16Cl2F2N2O3
Molecular Weight441.26 g/mol
Exact Mass440.05
IUPAC Namebenzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)cc(N)c2F)c1F.Cl
InChIInChI=1S/C20H15ClF2N2O3.ClH/c1-27-19-13(21)8-7-12(16(19)22)18-17(23)14(24)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H2,24,25);1H
InChIKeyLRCLINNGDPQDGR-UHFFFAOYSA-N
XLogP5.05
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride (CID 134586705) is benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride is COc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)cc(N)c2F)c1F.Cl.
What is the InChIKey of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride?
The InChIKey is LRCLINNGDPQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3.ClH/c1-27-19-13(21)8-7-12(16(19)22)18-17(23)14(24)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H2,24,25);1H.
What are the key properties of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride?
benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride has a molecular weight of 441.26 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 134586705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).