2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine

C19H14F5N7O3S — CID 165393998

IUPAC2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(-c3ncccn3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C19H14F5N7O3S/c1-2-35(32,33)17-14(11-8-29-13(9-28-11)34-10-18(20,21)19(22,23)24)16-27-7-4-12(31(16)30-17)15-25-5-3-6-26-15/h3-9H,2,10H2,1H3
InChIKeyBZILWYCRNOMUFV-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.01
Rot. Bonds7

About 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine

2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 165393998) has the molecular formula C19H14F5N7O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine
PubChem CID165393998
Molecular FormulaC19H14F5N7O3S
Molecular Weight515.42 g/mol
Exact Mass515.08
IUPAC Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(-c3ncccn3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C19H14F5N7O3S/c1-2-35(32,33)17-14(11-8-29-13(9-28-11)34-10-18(20,21)19(22,23)24)16-27-7-4-12(31(16)30-17)15-25-5-3-6-26-15/h3-9H,2,10H2,1H3
InChIKeyBZILWYCRNOMUFV-UHFFFAOYSA-N
XLogP3.01
TPSA125.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.01
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]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine (CID 165393998) is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2c(-c3ncccn3)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]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is BZILWYCRNOMUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N7O3S/c1-2-35(32,33)17-14(11-8-29-13(9-28-11)34-10-18(20,21)19(22,23)24)16-27-7-4-12(31(16)30-17)15-25-5-3-6-26-15/h3-9H,2,10H2,1H3.
What are the key properties of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine?
2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 515.42 g/mol, XLogP of 3.01, 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]-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165393998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).