2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide

C15H19F2N5OS — CID 175648436

IUPAC2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
SMILESCSc1ncc(C#N)c(N2CCC(CC(=O)NCC(F)F)CC2)n1
InChIInChI=1S/C15H19F2N5OS/c1-24-15-20-8-11(7-18)14(21-15)22-4-2-10(3-5-22)6-13(23)19-9-12(16)17/h8,10,12H,2-6,9H2,1H3,(H,19,23)
InChIKeyCOULKHYWZBIBMG-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.06
Rot. Bonds6

About 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide

2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide (PubChem CID 175648436) has the molecular formula C15H19F2N5OS and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
PubChem CID175648436
Molecular FormulaC15H19F2N5OS
Molecular Weight355.41 g/mol
Exact Mass355.13
IUPAC Name2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
SMILESCSc1ncc(C#N)c(N2CCC(CC(=O)NCC(F)F)CC2)n1
InChIInChI=1S/C15H19F2N5OS/c1-24-15-20-8-11(7-18)14(21-15)22-4-2-10(3-5-22)6-13(23)19-9-12(16)17/h8,10,12H,2-6,9H2,1H3,(H,19,23)
InChIKeyCOULKHYWZBIBMG-UHFFFAOYSA-N
XLogP2.06
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide?
The IUPAC name of 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide (CID 175648436) is 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide.
What is the SMILES notation for 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide?
The canonical SMILES for 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide is CSc1ncc(C#N)c(N2CCC(CC(=O)NCC(F)F)CC2)n1.
What is the InChIKey of 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide?
The InChIKey is COULKHYWZBIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5OS/c1-24-15-20-8-11(7-18)14(21-15)22-4-2-10(3-5-22)6-13(23)19-9-12(16)17/h8,10,12H,2-6,9H2,1H3,(H,19,23).
What are the key properties of 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide?
2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide has a molecular weight of 355.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 175648436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).