2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine

C17H14F8N6O3S — CID 165393999

IUPAC2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCCS(=O)(=O)c1nn2ccc(NCC(F)(F)F)nc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H14F8N6O3S/c1-2-35(32,33)14-12(13-29-10(3-4-31(13)30-14)28-7-16(20,21)22)9-5-27-11(6-26-9)34-8-15(18,19)17(23,24)25/h3-6H,2,7-8H2,1H3,(H,28,29)
InChIKeyXDEVSRZDSJIWCE-UHFFFAOYSA-N
MW534.39 g/mol
LogP3.53
Rot. Bonds8

About 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine

2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 165393999) has the molecular formula C17H14F8N6O3S and a molecular weight of 534.39 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID165393999
Molecular FormulaC17H14F8N6O3S
Molecular Weight534.39 g/mol
Exact Mass534.07
IUPAC Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCCS(=O)(=O)c1nn2ccc(NCC(F)(F)F)nc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H14F8N6O3S/c1-2-35(32,33)14-12(13-29-10(3-4-31(13)30-14)28-7-16(20,21)22)9-5-27-11(6-26-9)34-8-15(18,19)17(23,24)25/h3-6H,2,7-8H2,1H3,(H,28,29)
InChIKeyXDEVSRZDSJIWCE-UHFFFAOYSA-N
XLogP3.53
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 165393999) is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine is CCS(=O)(=O)c1nn2ccc(NCC(F)(F)F)nc2c1-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]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is XDEVSRZDSJIWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F8N6O3S/c1-2-35(32,33)14-12(13-29-10(3-4-31(13)30-14)28-7-16(20,21)22)9-5-27-11(6-26-9)34-8-15(18,19)17(23,24)25/h3-6H,2,7-8H2,1H3,(H,28,29).
What are the key properties of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 534.39 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 165393999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).