N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C17H17F5N6O3S — CID 165393986

IUPACN-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCNc1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)(=O)CC)nn12
InChIInChI=1S/C17H17F5N6O3S/c1-3-23-11-5-6-24-14-13(15(27-28(11)14)32(29,30)4-2)10-7-26-12(8-25-10)31-9-16(18,19)17(20,21)22/h5-8,23H,3-4,9H2,1-2H3
InChIKeyQKNNYXHQMMBGAO-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.99
Rot. Bonds8

About N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 165393986) has the molecular formula C17H17F5N6O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID165393986
Molecular FormulaC17H17F5N6O3S
Molecular Weight480.42 g/mol
Exact Mass480.10
IUPAC NameN-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCNc1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)(=O)CC)nn12
InChIInChI=1S/C17H17F5N6O3S/c1-3-23-11-5-6-24-14-13(15(27-28(11)14)32(29,30)4-2)10-7-26-12(8-25-10)31-9-16(18,19)17(20,21)22/h5-8,23H,3-4,9H2,1-2H3
InChIKeyQKNNYXHQMMBGAO-UHFFFAOYSA-N
XLogP2.99
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.99
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 N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 165393986) is N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CCNc1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)(=O)CC)nn12.
What is the InChIKey of N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QKNNYXHQMMBGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N6O3S/c1-3-23-11-5-6-24-14-13(15(27-28(11)14)32(29,30)4-2)10-7-26-12(8-25-10)31-9-16(18,19)17(20,21)22/h5-8,23H,3-4,9H2,1-2H3.
What are the key properties of N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 480.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 165393986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).