5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C15H15F2N5OS — CID 29090648

IUPAC5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cnn(C)c3)nc21
InChIInChI=1S/C15H15F2N5OS/c1-7(2)22-13-11(14(23)20-15(22)24)9(12(16)17)4-10(19-13)8-5-18-21(3)6-8/h4-7,12H,1-3H3,(H,20,23,24)
InChIKeyCOVQGICHWSHXLM-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.37
Rot. Bonds3

About 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090648) has the molecular formula C15H15F2N5OS and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090648
Molecular FormulaC15H15F2N5OS
Molecular Weight351.38 g/mol
Exact Mass351.10
IUPAC Name5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cnn(C)c3)nc21
InChIInChI=1S/C15H15F2N5OS/c1-7(2)22-13-11(14(23)20-15(22)24)9(12(16)17)4-10(19-13)8-5-18-21(3)6-8/h4-7,12H,1-3H3,(H,20,23,24)
InChIKeyCOVQGICHWSHXLM-UHFFFAOYSA-N
XLogP3.37
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one 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 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090648) is 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cnn(C)c3)nc21.
What is the InChIKey of 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is COVQGICHWSHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5OS/c1-7(2)22-13-11(14(23)20-15(22)24)9(12(16)17)4-10(19-13)8-5-18-21(3)6-8/h4-7,12H,1-3H3,(H,20,23,24).
What are the key properties of 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 351.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).