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

C20H18ClFN4O3 — CID 55304937

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)NCc3ccc(F)cc3)n2)n1
InChIInChI=1S/C20H18ClFN4O3/c1-12-9-13(2)26(25-12)17-8-7-16(21)19(24-17)20(28)29-11-18(27)23-10-14-3-5-15(22)6-4-14/h3-9H,10-11H2,1-2H3,(H,23,27)
InChIKeyPSQXWTVIZUIGJI-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.15
Rot. Bonds6

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55304937) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55304937
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)NCc3ccc(F)cc3)n2)n1
InChIInChI=1S/C20H18ClFN4O3/c1-12-9-13(2)26(25-12)17-8-7-16(21)19(24-17)20(28)29-11-18(27)23-10-14-3-5-15(22)6-4-14/h3-9H,10-11H2,1-2H3,(H,23,27)
InChIKeyPSQXWTVIZUIGJI-UHFFFAOYSA-N
XLogP3.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55304937) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)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)NCc3ccc(F)cc3)n2)n1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is PSQXWTVIZUIGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-12-9-13(2)26(25-12)17-8-7-16(21)19(24-17)20(28)29-11-18(27)23-10-14-3-5-15(22)6-4-14/h3-9H,10-11H2,1-2H3,(H,23,27).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 416.84 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).