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

C20H18F5N7O4S — CID 177236150

IUPACN-ethyl-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCNC(=O)c1ccnc2c(-c3ncc4c(OCC(F)(F)C(F)(F)F)nccn34)c(S(=O)(=O)CC)nn12
InChIInChI=1S/C20H18F5N7O4S/c1-3-26-16(33)11-5-6-27-15-13(18(30-32(11)15)37(34,35)4-2)14-29-9-12-17(28-7-8-31(12)14)36-10-19(21,22)20(23,24)25/h5-9H,3-4,10H2,1-2H3,(H,26,33)
InChIKeyNGIYXPMSISKVKH-UHFFFAOYSA-N
MW547.47 g/mol
LogP2.56
Rot. Bonds8

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

N-ethyl-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 177236150) has the molecular formula C20H18F5N7O4S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-ethyl-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 NameN-ethyl-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 CID177236150
Molecular FormulaC20H18F5N7O4S
Molecular Weight547.47 g/mol
Exact Mass547.11
IUPAC NameN-ethyl-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCNC(=O)c1ccnc2c(-c3ncc4c(OCC(F)(F)C(F)(F)F)nccn34)c(S(=O)(=O)CC)nn12
InChIInChI=1S/C20H18F5N7O4S/c1-3-26-16(33)11-5-6-27-15-13(18(30-32(11)15)37(34,35)4-2)14-29-9-12-17(28-7-8-31(12)14)36-10-19(21,22)20(23,24)25/h5-9H,3-4,10H2,1-2H3,(H,26,33)
InChIKeyNGIYXPMSISKVKH-UHFFFAOYSA-N
XLogP2.56
TPSA132.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 52.56
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 N-ethyl-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 N-ethyl-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 177236150) is N-ethyl-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 N-ethyl-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 N-ethyl-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 CCNC(=O)c1ccnc2c(-c3ncc4c(OCC(F)(F)C(F)(F)F)nccn34)c(S(=O)(=O)CC)nn12.
What is the InChIKey of N-ethyl-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 NGIYXPMSISKVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N7O4S/c1-3-26-16(33)11-5-6-27-15-13(18(30-32(11)15)37(34,35)4-2)14-29-9-12-17(28-7-8-31(12)14)36-10-19(21,22)20(23,24)25/h5-9H,3-4,10H2,1-2H3,(H,26,33).
What are the key properties of N-ethyl-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-ethyl-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 547.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 177236150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).