[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate

C18H19FN6O5S — CID 55998296

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
SMILESCc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2cnn(C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H19FN6O5S/c1-12-7-16(25(23-12)14-5-3-13(19)4-6-14)22-17(26)11-30-18(27)9-21-31(28,29)15-8-20-24(2)10-15/h3-8,10,21H,9,11H2,1-2H3,(H,22,26)
InChIKeyLLRNDEIOVULTCI-UHFFFAOYSA-N
MW450.45 g/mol
LogP0.51
Rot. Bonds8

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate (PubChem CID 55998296) has the molecular formula C18H19FN6O5S and a molecular weight of 450.45 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
PubChem CID55998296
Molecular FormulaC18H19FN6O5S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
SMILESCc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2cnn(C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H19FN6O5S/c1-12-7-16(25(23-12)14-5-3-13(19)4-6-14)22-17(26)11-30-18(27)9-21-31(28,29)15-8-20-24(2)10-15/h3-8,10,21H,9,11H2,1-2H3,(H,22,26)
InChIKeyLLRNDEIOVULTCI-UHFFFAOYSA-N
XLogP0.51
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate (CID 55998296) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate is Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2cnn(C)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The InChIKey is LLRNDEIOVULTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O5S/c1-12-7-16(25(23-12)14-5-3-13(19)4-6-14)22-17(26)11-30-18(27)9-21-31(28,29)15-8-20-24(2)10-15/h3-8,10,21H,9,11H2,1-2H3,(H,22,26).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate has a molecular weight of 450.45 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate is sourced from PubChem (CID 55998296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).