[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H20ClFN4O3 — CID 55304930

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)NCCc3ccc(F)cc3)n2)n1
InChIInChI=1S/C21H20ClFN4O3/c1-13-11-14(2)27(26-13)18-8-7-17(22)20(25-18)21(29)30-12-19(28)24-10-9-15-3-5-16(23)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)
InChIKeySVCURDTVMAJING-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.19
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55304930) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55304930
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)NCCc3ccc(F)cc3)n2)n1
InChIInChI=1S/C21H20ClFN4O3/c1-13-11-14(2)27(26-13)18-8-7-17(22)20(25-18)21(29)30-12-19(28)24-10-9-15-3-5-16(23)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)
InChIKeySVCURDTVMAJING-UHFFFAOYSA-N
XLogP3.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55304930) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)NCCc3ccc(F)cc3)n2)n1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is SVCURDTVMAJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-13-11-14(2)27(26-13)18-8-7-17(22)20(25-18)21(29)30-12-19(28)24-10-9-15-3-5-16(23)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,28).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55304930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).