2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

C20H15F8N7O4S — CID 177236066

IUPAC2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NCC(F)(F)F)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C20H15F8N7O4S/c1-2-40(37,38)17-12(14-29-4-3-10(35(14)33-17)15(36)32-8-19(23,24)25)13-31-7-11-16(30-5-6-34(11)13)39-9-18(21,22)20(26,27)28/h3-7H,2,8-9H2,1H3,(H,32,36)
InChIKeyCNGZYZJDGUUAIL-UHFFFAOYSA-N
MW601.44 g/mol
LogP3.10
Rot. Bonds8

About 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236066) has the molecular formula C20H15F8N7O4S and a molecular weight of 601.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236066
Molecular FormulaC20H15F8N7O4S
Molecular Weight601.44 g/mol
Exact Mass601.08
IUPAC Name2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NCC(F)(F)F)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C20H15F8N7O4S/c1-2-40(37,38)17-12(14-29-4-3-10(35(14)33-17)15(36)32-8-19(23,24)25)13-31-7-11-16(30-5-6-34(11)13)39-9-18(21,22)20(26,27)28/h3-7H,2,8-9H2,1H3,(H,32,36)
InChIKeyCNGZYZJDGUUAIL-UHFFFAOYSA-N
XLogP3.10
TPSA132.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236066) is 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(=O)NCC(F)(F)F)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.
What is the InChIKey of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is CNGZYZJDGUUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F8N7O4S/c1-2-40(37,38)17-12(14-29-4-3-10(35(14)33-17)15(36)32-8-19(23,24)25)13-31-7-11-16(30-5-6-34(11)13)39-9-18(21,22)20(26,27)28/h3-7H,2,8-9H2,1H3,(H,32,36).
What are the key properties of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 601.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).