[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C20H17Cl2FN4O3 — CID 55305157

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C20H17Cl2FN4O3/c1-10-8-11(2)27(26-10)17-7-5-14(21)18(25-17)20(29)30-12(3)19(28)24-16-6-4-13(23)9-15(16)22/h4-9,12H,1-3H3,(H,24,28)
InChIKeyXIDZSNVPGLUMEF-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.51
Rot. Bonds5

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305157) has the molecular formula C20H17Cl2FN4O3 and a molecular weight of 451.29 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305157
Molecular FormulaC20H17Cl2FN4O3
Molecular Weight451.29 g/mol
Exact Mass450.07
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C20H17Cl2FN4O3/c1-10-8-11(2)27(26-10)17-7-5-14(21)18(25-17)20(29)30-12(3)19(28)24-16-6-4-13(23)9-15(16)22/h4-9,12H,1-3H3,(H,24,28)
InChIKeyXIDZSNVPGLUMEF-UHFFFAOYSA-N
XLogP4.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
methyl 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylate
CID 2028601
[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
Ethyl 5-chloro-7-(2-chloro-6-fluoroanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 134280620
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2412955
[2-(3,4-Difluorophenyl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2416263
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2469768
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603482
[2-[[2-(4,6-Dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 41592464
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 41594488

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305157) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)n2)n1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is XIDZSNVPGLUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O3/c1-10-8-11(2)27(26-10)17-7-5-14(21)18(25-17)20(29)30-12(3)19(28)24-16-6-4-13(23)9-15(16)22/h4-9,12H,1-3H3,(H,24,28).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 451.29 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).