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

C20H14Cl2F2N2O3 — CID 70495450

IUPACbenzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)c(Cl)c(N)c2F)c1F
InChIInChI=1S/C20H14Cl2F2N2O3/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,25,26)
InChIKeyWNZCDFOXYNRBRB-UHFFFAOYSA-N
MW439.25 g/mol
LogP5.28
Rot. Bonds5

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

benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate (PubChem CID 70495450) has the molecular formula C20H14Cl2F2N2O3 and a molecular weight of 439.25 g/mol. Its IUPAC name is benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
PubChem CID70495450
Molecular FormulaC20H14Cl2F2N2O3
Molecular Weight439.25 g/mol
Exact Mass438.03
IUPAC Namebenzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)c(Cl)c(N)c2F)c1F
InChIInChI=1S/C20H14Cl2F2N2O3/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,25,26)
InChIKeyWNZCDFOXYNRBRB-UHFFFAOYSA-N
XLogP5.28
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate (CID 70495450) is benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate is COc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)c(Cl)c(N)c2F)c1F.
What is the InChIKey of benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is WNZCDFOXYNRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2N2O3/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,25,26).
What are the key properties of benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 439.25 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 70495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).