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

C20H17ClF2N4O4 — CID 55305269

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

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305269) has the molecular formula C20H17ClF2N4O4 and a molecular weight of 450.83 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 55305269
• Molecular Formula: C20H17ClF2N4O4
• Molecular Weight: 450.83 g/mol
• Exact Mass: 450.09
• IUPAC Name: [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)n2)n1
• InChI: InChI=1S/C20H17ClF2N4O4/c1-11-9-12(2)27(26-11)16-8-7-15(21)18(25-16)19(29)30-10-17(28)24-13-3-5-14(6-4-13)31-20(22)23/h3-9,20H,10H2,1-2H3,(H,24,28)
• InChIKey: HUKIAROSZRULCT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.83
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305269) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)n2)n1.

What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The InChIKey is HUKIAROSZRULCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O4/c1-11-9-12(2)27(26-11)16-8-7-15(21)18(25-16)19(29)30-10-17(28)24-13-3-5-14(6-4-13)31-20(22)23/h3-9,20H,10H2,1-2H3,(H,24,28).

What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 450.83 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).