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

C19H16F5N7O4S — CID 177236152

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

2-ethylsulfinyl-N-methoxy-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236152) has the molecular formula C19H16F5N7O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-methoxy-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 Name: 2-ethylsulfinyl-N-methoxy-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• PubChem CID: 177236152
• Molecular Formula: C19H16F5N7O4S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.09
• IUPAC Name: 2-ethylsulfinyl-N-methoxy-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• SMILES: CCS(=O)c1nn2c(C(=O)NOC)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
• InChI: InChI=1S/C19H16F5N7O4S/c1-3-36(33)17-12(14-25-5-4-10(31(14)28-17)15(32)29-34-2)13-27-8-11-16(26-6-7-30(11)13)35-9-18(20,21)19(22,23)24/h4-8H,3,9H2,1-2H3,(H,29,32)
• InChIKey: IILOKLPSTHXEBM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 125.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-methoxy-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-ethylsulfinyl-N-methoxy-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236152) is 2-ethylsulfinyl-N-methoxy-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-ethylsulfinyl-N-methoxy-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-ethylsulfinyl-N-methoxy-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)c1nn2c(C(=O)NOC)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.

What is the InChIKey of 2-ethylsulfinyl-N-methoxy-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 IILOKLPSTHXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N7O4S/c1-3-36(33)17-12(14-25-5-4-10(31(14)28-17)15(32)29-34-2)13-27-8-11-16(26-6-7-30(11)13)35-9-18(20,21)19(22,23)24/h4-8H,3,9H2,1-2H3,(H,29,32).

What are the key properties of 2-ethylsulfinyl-N-methoxy-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

2-ethylsulfinyl-N-methoxy-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 533.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfinyl-N-methoxy-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 177236152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).