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

C20H16F8N6O4S — CID 177236040

IUPAC2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NC3(C(F)(F)F)CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H16F8N6O4S/c1-2-39(36,37)16-13(10-7-31-12(8-30-10)38-9-18(21,22)20(26,27)28)14-29-6-3-11(34(14)33-16)15(35)32-17(4-5-17)19(23,24)25/h3,6-8H,2,4-5,9H2,1H3,(H,32,35)
InChIKeyBPKQEWPJRRRBBW-UHFFFAOYSA-N
MW588.44 g/mol
LogP3.38
Rot. Bonds8

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

2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236040) has the molecular formula C20H16F8N6O4S and a molecular weight of 588.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236040
Molecular FormulaC20H16F8N6O4S
Molecular Weight588.44 g/mol
Exact Mass588.08
IUPAC Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NC3(C(F)(F)F)CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H16F8N6O4S/c1-2-39(36,37)16-13(10-7-31-12(8-30-10)38-9-18(21,22)20(26,27)28)14-29-6-3-11(34(14)33-16)15(35)32-17(4-5-17)19(23,24)25/h3,6-8H,2,4-5,9H2,1H3,(H,32,35)
InChIKeyBPKQEWPJRRRBBW-UHFFFAOYSA-N
XLogP3.38
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.44
LogP ≤ 53.38
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-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236040) is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(=O)NC3(C(F)(F)F)CC3)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]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is BPKQEWPJRRRBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F8N6O4S/c1-2-39(36,37)16-13(10-7-31-12(8-30-10)38-9-18(21,22)20(26,27)28)14-29-6-3-11(34(14)33-16)15(35)32-17(4-5-17)19(23,24)25/h3,6-8H,2,4-5,9H2,1H3,(H,32,35).
What are the key properties of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 588.44 g/mol, XLogP of 3.38, 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-[1-(trifluoromethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).