benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate

C21H17ClF2N2O4 — CID 71150656

IUPACbenzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate
SMILESCOc1c(C(=O)OCc2ccccc2)nc(-c2ccc(Cl)c(OC)c2F)c(F)c1N
InChIInChI=1S/C21H17ClF2N2O4/c1-28-19-13(22)9-8-12(14(19)23)17-15(24)16(25)20(29-2)18(26-17)21(27)30-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,25,26)
InChIKeyZZXDGQWRZYBPHE-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.64
Rot. Bonds6

About benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate

benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate (PubChem CID 71150656) has the molecular formula C21H17ClF2N2O4 and a molecular weight of 434.83 g/mol. Its IUPAC name is benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate
PubChem CID71150656
Molecular FormulaC21H17ClF2N2O4
Molecular Weight434.83 g/mol
Exact Mass434.08
IUPAC Namebenzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate
SMILESCOc1c(C(=O)OCc2ccccc2)nc(-c2ccc(Cl)c(OC)c2F)c(F)c1N
InChIInChI=1S/C21H17ClF2N2O4/c1-28-19-13(22)9-8-12(14(19)23)17-15(24)16(25)20(29-2)18(26-17)21(27)30-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,25,26)
InChIKeyZZXDGQWRZYBPHE-UHFFFAOYSA-N
XLogP4.64
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate?
The IUPAC name of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate (CID 71150656) is benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate.
What is the SMILES notation for benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate?
The canonical SMILES for benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate is COc1c(C(=O)OCc2ccccc2)nc(-c2ccc(Cl)c(OC)c2F)c(F)c1N.
What is the InChIKey of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate?
The InChIKey is ZZXDGQWRZYBPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4/c1-28-19-13(22)9-8-12(14(19)23)17-15(24)16(25)20(29-2)18(26-17)21(27)30-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,25,26).
What are the key properties of benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate?
benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate has a molecular weight of 434.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate is sourced from PubChem (CID 71150656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).