methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate

C21H13ClF3N3O3 — CID 72696742

IUPACmethyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc(Cl)c2)nc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1N
InChIInChI=1S/C21H13ClF3N3O3/c1-30-20(29)16-17(27)15(10-26)19(28-18(16)11-4-2-6-13(22)8-11)31-14-7-3-5-12(9-14)21(23,24)25/h2-9H,1H3,(H2,27,28)
InChIKeySMRYBTMWNKZSBS-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.45
Rot. Bonds4

About methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate

methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate (PubChem CID 72696742) has the molecular formula C21H13ClF3N3O3 and a molecular weight of 447.80 g/mol. Its IUPAC name is methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
PubChem CID72696742
Molecular FormulaC21H13ClF3N3O3
Molecular Weight447.80 g/mol
Exact Mass447.06
IUPAC Namemethyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc(Cl)c2)nc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1N
InChIInChI=1S/C21H13ClF3N3O3/c1-30-20(29)16-17(27)15(10-26)19(28-18(16)11-4-2-6-13(22)8-11)31-14-7-3-5-12(9-14)21(23,24)25/h2-9H,1H3,(H2,27,28)
InChIKeySMRYBTMWNKZSBS-UHFFFAOYSA-N
XLogP5.45
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate (CID 72696742) is methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate is COC(=O)c1c(-c2cccc(Cl)c2)nc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1N.
What is the InChIKey of methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The InChIKey is SMRYBTMWNKZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O3/c1-30-20(29)16-17(27)15(10-26)19(28-18(16)11-4-2-6-13(22)8-11)31-14-7-3-5-12(9-14)21(23,24)25/h2-9H,1H3,(H2,27,28).
What are the key properties of methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate has a molecular weight of 447.80 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-chlorophenyl)-5-cyano-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 72696742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).