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

C18H14F5N7O4S — CID 177236085

IUPAC2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(N)=O)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C18H14F5N7O4S/c1-2-35(32,33)16-11(14-25-4-3-9(12(24)31)30(14)28-16)13-27-7-10-15(26-5-6-29(10)13)34-8-17(19,20)18(21,22)23/h3-7H,2,8H2,1H3,(H2,24,31)
InChIKeyVFSLMIRCOJZHRH-UHFFFAOYSA-N
MW519.41 g/mol
LogP1.91
Rot. Bonds7

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

2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236085) has the molecular formula C18H14F5N7O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]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]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236085
Molecular FormulaC18H14F5N7O4S
Molecular Weight519.41 g/mol
Exact Mass519.07
IUPAC Name2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(N)=O)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C18H14F5N7O4S/c1-2-35(32,33)16-11(14-25-4-3-9(12(24)31)30(14)28-16)13-27-7-10-15(26-5-6-29(10)13)34-8-17(19,20)18(21,22)23/h3-7H,2,8H2,1H3,(H2,24,31)
InChIKeyVFSLMIRCOJZHRH-UHFFFAOYSA-N
XLogP1.91
TPSA146.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 51.91
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]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]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236085) is 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]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]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]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(N)=O)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]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is VFSLMIRCOJZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N7O4S/c1-2-35(32,33)16-11(14-25-4-3-9(12(24)31)30(14)28-16)13-27-7-10-15(26-5-6-29(10)13)34-8-17(19,20)18(21,22)23/h3-7H,2,8H2,1H3,(H2,24,31).
What are the key properties of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 519.41 g/mol, XLogP of 1.91, 7 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]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).