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

C21H20ClFN4O3 — CID 55305506

IUPAC[2-[(4-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)Cc3ccc(F)cc3)n2)n1
InChIInChI=1S/C21H20ClFN4O3/c1-13-10-14(2)27(25-13)18-9-8-17(22)20(24-18)21(29)30-12-19(28)26(3)11-15-4-6-16(23)7-5-15/h4-10H,11-12H2,1-3H3
InChIKeyCEBWDZLJTNKKMN-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.49
Rot. Bonds6

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

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305506) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305506
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name[2-[(4-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)Cc3ccc(F)cc3)n2)n1
InChIInChI=1S/C21H20ClFN4O3/c1-13-10-14(2)27(25-13)18-9-8-17(22)20(24-18)21(29)30-12-19(28)26(3)11-15-4-6-16(23)7-5-15/h4-10H,11-12H2,1-3H3
InChIKeyCEBWDZLJTNKKMN-UHFFFAOYSA-N
XLogP3.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305506) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[(4-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)Cc3ccc(F)cc3)n2)n1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is CEBWDZLJTNKKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-13-10-14(2)27(25-13)18-9-8-17(22)20(24-18)21(29)30-12-19(28)26(3)11-15-4-6-16(23)7-5-15/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).