1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C16H13F4N5OS2 — CID 176571746

IUPAC1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCn1ncc2c(SCC(=O)c3ccc(C4(F)CNC4)s3)nc(C(F)(F)F)nc21
InChIInChI=1S/C16H13F4N5OS2/c1-25-12-8(4-22-25)13(24-14(23-12)16(18,19)20)27-5-9(26)10-2-3-11(28-10)15(17)6-21-7-15/h2-4,21H,5-7H2,1H3
InChIKeyPDQPILMOMKZMNN-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.19
Rot. Bonds5

About 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 176571746) has the molecular formula C16H13F4N5OS2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID176571746
Molecular FormulaC16H13F4N5OS2
Molecular Weight431.44 g/mol
Exact Mass431.05
IUPAC Name1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCn1ncc2c(SCC(=O)c3ccc(C4(F)CNC4)s3)nc(C(F)(F)F)nc21
InChIInChI=1S/C16H13F4N5OS2/c1-25-12-8(4-22-25)13(24-14(23-12)16(18,19)20)27-5-9(26)10-2-3-11(28-10)15(17)6-21-7-15/h2-4,21H,5-7H2,1H3
InChIKeyPDQPILMOMKZMNN-UHFFFAOYSA-N
XLogP3.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone
CID 176571699
1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 176571764
2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571903
1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 176571690
2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide
CID 168950878
2-hydroxy-N-[[5-[2-[6-methoxy-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
CID 168951132
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571808
N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
CID 168951137
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone
CID 176571849
2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone
CID 176571689
1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105403
N-[[5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-pyridin-2-ylacetamide
CID 168951102

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 176571746) is 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is Cn1ncc2c(SCC(=O)c3ccc(C4(F)CNC4)s3)nc(C(F)(F)F)nc21.
What is the InChIKey of 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is PDQPILMOMKZMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5OS2/c1-25-12-8(4-22-25)13(24-14(23-12)16(18,19)20)27-5-9(26)10-2-3-11(28-10)15(17)6-21-7-15/h2-4,21H,5-7H2,1H3.
What are the key properties of 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 431.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 176571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).