[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H19Cl2FN4O3 — CID 55305499

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C21H19Cl2FN4O3/c1-12-9-13(2)28(26-12)18-8-7-16(23)20(25-18)21(30)31-11-19(29)27(3)10-14-15(22)5-4-6-17(14)24/h4-9H,10-11H2,1-3H3
InChIKeyYAVIKVWEVIMFMQ-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.15
Rot. Bonds6

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305499) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305499
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C21H19Cl2FN4O3/c1-12-9-13(2)28(26-12)18-8-7-16(23)20(25-18)21(30)31-11-19(29)27(3)10-14-15(22)5-4-6-17(14)24/h4-9H,10-11H2,1-3H3
InChIKeyYAVIKVWEVIMFMQ-UHFFFAOYSA-N
XLogP4.15
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305499) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)n2)n1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is YAVIKVWEVIMFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c1-12-9-13(2)28(26-12)18-8-7-16(23)20(25-18)21(30)31-11-19(29)27(3)10-14-15(22)5-4-6-17(14)24/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 465.31 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).