3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide

C18H18F3N5OS — CID 42960216

IUPAC3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)C(Sc1ncnc2c1cnn2C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N5OS/c1-10(2)14(28-17-11-8-24-26(3)15(11)22-9-23-17)16(27)25-13-7-5-4-6-12(13)18(19,20)21/h4-10,14H,1-3H3,(H,25,27)
InChIKeyXWYKVMWAKOEEEN-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.14
Rot. Bonds5

About 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide

3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 42960216) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID42960216
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)C(Sc1ncnc2c1cnn2C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N5OS/c1-10(2)14(28-17-11-8-24-26(3)15(11)22-9-23-17)16(27)25-13-7-5-4-6-12(13)18(19,20)21/h4-10,14H,1-3H3,(H,25,27)
InChIKeyXWYKVMWAKOEEEN-UHFFFAOYSA-N
XLogP4.14
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide 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 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 42960216) is 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is CC(C)C(Sc1ncnc2c1cnn2C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is XWYKVMWAKOEEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-10(2)14(28-17-11-8-24-26(3)15(11)22-9-23-17)16(27)25-13-7-5-4-6-12(13)18(19,20)21/h4-10,14H,1-3H3,(H,25,27).
What are the key properties of 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 409.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 42960216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).