[2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane

C17H17F5N6O4S2 — CID 165393977

IUPAC[2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCCS(=O)(=O)c1nn2c(N=S(C)(C)=O)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H17F5N6O4S2/c1-4-34(30,31)15-13(14-23-6-5-11(28(14)26-15)27-33(2,3)29)10-7-25-12(8-24-10)32-9-16(18,19)17(20,21)22/h5-8H,4,9H2,1-3H3
InChIKeyNSWCRNNNKUEUNO-UHFFFAOYSA-N
MW528.49 g/mol
LogP2.92
Rot. Bonds7

About [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane

[2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 165393977) has the molecular formula C17H17F5N6O4S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID165393977
Molecular FormulaC17H17F5N6O4S2
Molecular Weight528.49 g/mol
Exact Mass528.07
IUPAC Name[2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCCS(=O)(=O)c1nn2c(N=S(C)(C)=O)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H17F5N6O4S2/c1-4-34(30,31)15-13(14-23-6-5-11(28(14)26-15)27-33(2,3)29)10-7-25-12(8-24-10)32-9-16(18,19)17(20,21)22/h5-8H,4,9H2,1-3H3
InChIKeyNSWCRNNNKUEUNO-UHFFFAOYSA-N
XLogP2.92
TPSA128.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane (CID 165393977) is [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane is CCS(=O)(=O)c1nn2c(N=S(C)(C)=O)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is NSWCRNNNKUEUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N6O4S2/c1-4-34(30,31)15-13(14-23-6-5-11(28(14)26-15)27-33(2,3)29)10-7-25-12(8-24-10)32-9-16(18,19)17(20,21)22/h5-8H,4,9H2,1-3H3.
What are the key properties of [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 528.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 165393977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).