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

C19H15Cl2FN4O3 — CID 2412955

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)n2)n1
InChIInChI=1S/C19H15Cl2FN4O3/c1-10-7-11(2)26(25-10)16-6-4-13(20)18(24-16)19(28)29-9-17(27)23-12-3-5-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyHTKDHQRNBFCGIV-UHFFFAOYSA-N
MW437.26 g/mol
LogP4.13
Rot. Bonds5

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 2412955) has the molecular formula C19H15Cl2FN4O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID2412955
Molecular FormulaC19H15Cl2FN4O3
Molecular Weight437.26 g/mol
Exact Mass436.05
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)n2)n1
InChIInChI=1S/C19H15Cl2FN4O3/c1-10-7-11(2)26(25-10)16-6-4-13(20)18(24-16)19(28)29-9-17(27)23-12-3-5-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyHTKDHQRNBFCGIV-UHFFFAOYSA-N
XLogP4.13
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 2412955) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-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(F)c(Cl)c3)n2)n1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is HTKDHQRNBFCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O3/c1-10-7-11(2)26(25-10)16-6-4-13(20)18(24-16)19(28)29-9-17(27)23-12-3-5-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,27).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 437.26 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 2412955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).