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

C20H15F5N8O4S — CID 177236126

IUPACN-(cyanomethyl)-2-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(=O)NCC#N)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C20H15F5N8O4S/c1-2-38(35,36)18-13(15-27-5-3-11(33(15)31-18)16(34)28-6-4-26)14-30-9-12-17(29-7-8-32(12)14)37-10-19(21,22)20(23,24)25/h3,5,7-9H,2,6,10H2,1H3,(H,28,34)
InChIKeyFBRZYIZYATWRHM-UHFFFAOYSA-N
MW558.45 g/mol
LogP2.06
Rot. Bonds8

About N-(cyanomethyl)-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-(cyanomethyl)-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 177236126) has the molecular formula C20H15F5N8O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is N-(cyanomethyl)-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-(cyanomethyl)-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 CID177236126
Molecular FormulaC20H15F5N8O4S
Molecular Weight558.45 g/mol
Exact Mass558.09
IUPAC NameN-(cyanomethyl)-2-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(=O)NCC#N)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C20H15F5N8O4S/c1-2-38(35,36)18-13(15-27-5-3-11(33(15)31-18)16(34)28-6-4-26)14-30-9-12-17(29-7-8-32(12)14)37-10-19(21,22)20(23,24)25/h3,5,7-9H,2,6,10H2,1H3,(H,28,34)
InChIKeyFBRZYIZYATWRHM-UHFFFAOYSA-N
XLogP2.06
TPSA156.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-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-(cyanomethyl)-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 177236126) is N-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-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(=O)NCC#N)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.
What is the InChIKey of N-(cyanomethyl)-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 FBRZYIZYATWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N8O4S/c1-2-38(35,36)18-13(15-27-5-3-11(33(15)31-18)16(34)28-6-4-26)14-30-9-12-17(29-7-8-32(12)14)37-10-19(21,22)20(23,24)25/h3,5,7-9H,2,6,10H2,1H3,(H,28,34).
What are the key properties of N-(cyanomethyl)-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-(cyanomethyl)-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 558.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-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 177236126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).