2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C16H11F8N5OS — CID 165393988

IUPAC2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCSc1nn2c(C(F)(F)F)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H11F8N5OS/c1-2-31-13-11(12-25-4-3-9(15(19,20)21)29(12)28-13)8-5-27-10(6-26-8)30-7-14(17,18)16(22,23)24/h3-6H,2,7H2,1H3
InChIKeyBPRSIMNDLYFLRP-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.89
Rot. Bonds6

About 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 165393988) has the molecular formula C16H11F8N5OS and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID165393988
Molecular FormulaC16H11F8N5OS
Molecular Weight473.35 g/mol
Exact Mass473.06
IUPAC Name2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCSc1nn2c(C(F)(F)F)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H11F8N5OS/c1-2-31-13-11(12-25-4-3-9(15(19,20)21)29(12)28-13)8-5-27-10(6-26-8)30-7-14(17,18)16(22,23)24/h3-6H,2,7H2,1H3
InChIKeyBPRSIMNDLYFLRP-UHFFFAOYSA-N
XLogP4.89
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 165393988) is 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCSc1nn2c(C(F)(F)F)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is BPRSIMNDLYFLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F8N5OS/c1-2-31-13-11(12-25-4-3-9(15(19,20)21)29(12)28-13)8-5-27-10(6-26-8)30-7-14(17,18)16(22,23)24/h3-6H,2,7H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 473.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165393988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).