[2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone

C21H17F6N7O3S — CID 177236121

IUPAC[2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCCS(=O)c1nn2c(C(=O)N3CC(F)C3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C21H17F6N7O3S/c1-2-38(36)18-14(16-28-4-3-12(34(16)31-18)19(35)32-8-11(22)9-32)15-30-7-13-17(29-5-6-33(13)15)37-10-20(23,24)21(25,26)27/h3-7,11H,2,8-10H2,1H3
InChIKeyXKJBEPCEXYCMLM-UHFFFAOYSA-N
MW561.47 g/mol
LogP2.94
Rot. Bonds7

About [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone

[2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 177236121) has the molecular formula C21H17F6N7O3S and a molecular weight of 561.47 g/mol. Its IUPAC name is [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID177236121
Molecular FormulaC21H17F6N7O3S
Molecular Weight561.47 g/mol
Exact Mass561.10
IUPAC Name[2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCCS(=O)c1nn2c(C(=O)N3CC(F)C3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C21H17F6N7O3S/c1-2-38(36)18-14(16-28-4-3-12(34(16)31-18)19(35)32-8-11(22)9-32)15-30-7-13-17(29-5-6-33(13)15)37-10-20(23,24)21(25,26)27/h3-7,11H,2,8-10H2,1H3
InChIKeyXKJBEPCEXYCMLM-UHFFFAOYSA-N
XLogP2.94
TPSA106.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone (CID 177236121) is [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone is CCS(=O)c1nn2c(C(=O)N3CC(F)C3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.
What is the InChIKey of [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is XKJBEPCEXYCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N7O3S/c1-2-38(36)18-14(16-28-4-3-12(34(16)31-18)19(35)32-8-11(22)9-32)15-30-7-13-17(29-5-6-33(13)15)37-10-20(23,24)21(25,26)27/h3-7,11H,2,8-10H2,1H3.
What are the key properties of [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone?
[2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 561.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 177236121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).