N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C15H13F2N5O2S — CID 17467505

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)Nc3ccc(SC(F)F)cc3)cnc21
InChIInChI=1S/C15H13F2N5O2S/c1-21-13-11(6-19-21)14(24)22(8-18-13)7-12(23)20-9-2-4-10(5-3-9)25-15(16)17/h2-6,8,15H,7H2,1H3,(H,20,23)
InChIKeyIJOGGDATLMHAKC-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.08
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 17467505) has the molecular formula C15H13F2N5O2S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID17467505
Molecular FormulaC15H13F2N5O2S
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)Nc3ccc(SC(F)F)cc3)cnc21
InChIInChI=1S/C15H13F2N5O2S/c1-21-13-11(6-19-21)14(24)22(8-18-13)7-12(23)20-9-2-4-10(5-3-9)25-15(16)17/h2-6,8,15H,7H2,1H3,(H,20,23)
InChIKeyIJOGGDATLMHAKC-UHFFFAOYSA-N
XLogP2.08
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 17467505) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is Cn1ncc2c(=O)n(CC(=O)Nc3ccc(SC(F)F)cc3)cnc21.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is IJOGGDATLMHAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2S/c1-21-13-11(6-19-21)14(24)22(8-18-13)7-12(23)20-9-2-4-10(5-3-9)25-15(16)17/h2-6,8,15H,7H2,1H3,(H,20,23).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 365.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 17467505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).