2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C20H21F5N6O5S — CID 177236098

IUPAC2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NOCC(C)C)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H21F5N6O5S/c1-4-37(33,34)18-15(12-7-28-14(8-27-12)35-10-19(21,22)20(23,24)25)16-26-6-5-13(31(16)29-18)17(32)30-36-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,30,32)
InChIKeyAPHQYFNTKPMCOA-UHFFFAOYSA-N
MW552.48 g/mol
LogP2.87
Rot. Bonds10

About 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236098) has the molecular formula C20H21F5N6O5S and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236098
Molecular FormulaC20H21F5N6O5S
Molecular Weight552.48 g/mol
Exact Mass552.12
IUPAC Name2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NOCC(C)C)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H21F5N6O5S/c1-4-37(33,34)18-15(12-7-28-14(8-27-12)35-10-19(21,22)20(23,24)25)16-26-6-5-13(31(16)29-18)17(32)30-36-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,30,32)
InChIKeyAPHQYFNTKPMCOA-UHFFFAOYSA-N
XLogP2.87
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236098) is 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(=O)NOCC(C)C)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is APHQYFNTKPMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6O5S/c1-4-37(33,34)18-15(12-7-28-14(8-27-12)35-10-19(21,22)20(23,24)25)16-26-6-5-13(31(16)29-18)17(32)30-36-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,30,32).
What are the key properties of 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 552.48 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(2-methylpropoxy)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).