benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate

C21H16Cl2F2N2O3 — CID 57412075

IUPACbenzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
SMILESCCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)c(Cl)c(N)c2F)c1F
InChIInChI=1S/C21H16Cl2F2N2O3/c1-2-29-20-13(22)9-8-12(15(20)24)18-16(25)17(26)14(23)19(27-18)21(28)30-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,26,27)
InChIKeyAIFYMHSNAOALIG-UHFFFAOYSA-N
MW453.27 g/mol
LogP5.67
Rot. Bonds6

About benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate

benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate (PubChem CID 57412075) has the molecular formula C21H16Cl2F2N2O3 and a molecular weight of 453.27 g/mol. Its IUPAC name is benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
PubChem CID57412075
Molecular FormulaC21H16Cl2F2N2O3
Molecular Weight453.27 g/mol
Exact Mass452.05
IUPAC Namebenzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
SMILESCCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)c(Cl)c(N)c2F)c1F
InChIInChI=1S/C21H16Cl2F2N2O3/c1-2-29-20-13(22)9-8-12(15(20)24)18-16(25)17(26)14(23)19(27-18)21(28)30-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,26,27)
InChIKeyAIFYMHSNAOALIG-UHFFFAOYSA-N
XLogP5.67
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.27
LogP ≤ 55.67
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-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate (CID 57412075) is benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate is CCOc1c(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-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is AIFYMHSNAOALIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N2O3/c1-2-29-20-13(22)9-8-12(15(20)24)18-16(25)17(26)14(23)19(27-18)21(28)30-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,26,27).
What are the key properties of benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 453.27 g/mol, XLogP of 5.67, 6 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-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 57412075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).