4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid

C17H14F3N5O4S — CID 19583085

IUPAC4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)O)n1
InChIInChI=1S/C17H14F3N5O4S/c1-25-8-10(14(24-25)15(27)28)21-13(26)4-6-30-16-22-9(11-3-2-5-29-11)7-12(23-16)17(18,19)20/h2-3,5,7-8H,4,6H2,1H3,(H,21,26)(H,27,28)
InChIKeyIPLBZHQPJGTJAO-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.31
Rot. Bonds7

About 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid

4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19583085) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
PubChem CID19583085
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)O)n1
InChIInChI=1S/C17H14F3N5O4S/c1-25-8-10(14(24-25)15(27)28)21-13(26)4-6-30-16-22-9(11-3-2-5-29-11)7-12(23-16)17(18,19)20/h2-3,5,7-8H,4,6H2,1H3,(H,21,26)(H,27,28)
InChIKeyIPLBZHQPJGTJAO-UHFFFAOYSA-N
XLogP3.31
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid (CID 19583085) is 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid is Cn1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)O)n1.
What is the InChIKey of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IPLBZHQPJGTJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-25-8-10(14(24-25)15(27)28)21-13(26)4-6-30-16-22-9(11-3-2-5-29-11)7-12(23-16)17(18,19)20/h2-3,5,7-8H,4,6H2,1H3,(H,21,26)(H,27,28).
What are the key properties of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?
4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 441.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19583085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).