2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide

C21H20F5N7O3S — CID 177236110

IUPAC2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)c1nn2c(C(=O)NC(C)C)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C21H20F5N7O3S/c1-4-37(35)19-14(16-27-6-5-12(33(16)31-19)17(34)30-11(2)3)15-29-9-13-18(28-7-8-32(13)15)36-10-20(22,23)21(24,25)26/h5-9,11H,4,10H2,1-3H3,(H,30,34)
InChIKeyKOBGYUHTYWMNMW-UHFFFAOYSA-N
MW545.49 g/mol
LogP3.28
Rot. Bonds8

About 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide

2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236110) has the molecular formula C21H20F5N7O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236110
Molecular FormulaC21H20F5N7O3S
Molecular Weight545.49 g/mol
Exact Mass545.13
IUPAC Name2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)c1nn2c(C(=O)NC(C)C)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C21H20F5N7O3S/c1-4-37(35)19-14(16-27-6-5-12(33(16)31-19)17(34)30-11(2)3)15-29-9-13-18(28-7-8-32(13)15)36-10-20(22,23)21(24,25)26/h5-9,11H,4,10H2,1-3H3,(H,30,34)
InChIKeyKOBGYUHTYWMNMW-UHFFFAOYSA-N
XLogP3.28
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236110) is 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)c1nn2c(C(=O)NC(C)C)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.
What is the InChIKey of 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is KOBGYUHTYWMNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N7O3S/c1-4-37(35)19-14(16-27-6-5-12(33(16)31-19)17(34)30-11(2)3)15-29-9-13-18(28-7-8-32(13)15)36-10-20(22,23)21(24,25)26/h5-9,11H,4,10H2,1-3H3,(H,30,34).
What are the key properties of 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 545.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).