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

C20H17F5N6O5S — CID 177236095

IUPACethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ccnc2c(-c3ncc4c(OCC(F)(F)C(F)(F)F)nccn34)c(S(=O)(=O)CC)nn12
InChIInChI=1S/C20H17F5N6O5S/c1-3-35-18(32)11-5-6-26-15-13(17(29-31(11)15)37(33,34)4-2)14-28-9-12-16(27-7-8-30(12)14)36-10-19(21,22)20(23,24)25/h5-9H,3-4,10H2,1-2H3
InChIKeyCBPBOERHQWQVCX-UHFFFAOYSA-N
MW548.45 g/mol
LogP2.99
Rot. Bonds8

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

ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 177236095) has the molecular formula C20H17F5N6O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID177236095
Molecular FormulaC20H17F5N6O5S
Molecular Weight548.45 g/mol
Exact Mass548.09
IUPAC Nameethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ccnc2c(-c3ncc4c(OCC(F)(F)C(F)(F)F)nccn34)c(S(=O)(=O)CC)nn12
InChIInChI=1S/C20H17F5N6O5S/c1-3-35-18(32)11-5-6-26-15-13(17(29-31(11)15)37(33,34)4-2)14-28-9-12-16(27-7-8-30(12)14)36-10-19(21,22)20(23,24)25/h5-9H,3-4,10H2,1-2H3
InChIKeyCBPBOERHQWQVCX-UHFFFAOYSA-N
XLogP2.99
TPSA130.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 177236095) is ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCOC(=O)c1ccnc2c(-c3ncc4c(OCC(F)(F)C(F)(F)F)nccn34)c(S(=O)(=O)CC)nn12.
What is the InChIKey of ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is CBPBOERHQWQVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N6O5S/c1-3-35-18(32)11-5-6-26-15-13(17(29-31(11)15)37(33,34)4-2)14-28-9-12-16(27-7-8-30(12)14)36-10-19(21,22)20(23,24)25/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 177236095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).