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

C20H17ClF2N4O3S — CID 2469768

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)n2)n1
InChIInChI=1S/C20H17ClF2N4O3S/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)
InChIKeyVXGXZELFPPTCAL-UHFFFAOYSA-N
MW466.90 g/mol
LogP4.65
Rot. Bonds7

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 2469768) has the molecular formula C20H17ClF2N4O3S and a molecular weight of 466.90 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID2469768
Molecular FormulaC20H17ClF2N4O3S
Molecular Weight466.90 g/mol
Exact Mass466.07
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)n2)n1
InChIInChI=1S/C20H17ClF2N4O3S/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)
InChIKeyVXGXZELFPPTCAL-UHFFFAOYSA-N
XLogP4.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2108762
(2-Amino-2-oxoethyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2470048
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2998133
[2-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 4692420
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2412955
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55304920
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55304930
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55304937
[2-(5-Chloro-2-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55304953
[1-Oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305145
[1-(4-Fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305146
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305157

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 2469768) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)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(SC(F)F)cc3)n2)n1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is VXGXZELFPPTCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3S/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-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 466.90 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 2469768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).