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

C20H21F5N6O4S — CID 177236069

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

N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236069) has the molecular formula C20H21F5N6O4S and a molecular weight of 536.48 g/mol. Its IUPAC name is N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• PubChem CID: 177236069
• Molecular Formula: C20H21F5N6O4S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.13
• IUPAC Name: N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• SMILES: CCN(CC)C(=O)c1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)(=O)CC)nn12
• InChI: InChI=1S/C20H21F5N6O4S/c1-4-30(5-2)18(32)13-7-8-26-16-15(17(29-31(13)16)36(33,34)6-3)12-9-28-14(10-27-12)35-11-19(21,22)20(23,24)25/h7-10H,4-6,11H2,1-3H3
• InChIKey: VZEVDLQEIYSBFT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 119.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The IUPAC name of N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236069) is N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

What is the SMILES notation for N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The canonical SMILES for N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCN(CC)C(=O)c1ccnc2c(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)c(S(=O)(=O)CC)nn12.

What is the InChIKey of N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The InChIKey is VZEVDLQEIYSBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6O4S/c1-4-30(5-2)18(32)13-7-8-26-16-15(17(29-31(13)16)36(33,34)6-3)12-9-28-14(10-27-12)35-11-19(21,22)20(23,24)25/h7-10H,4-6,11H2,1-3H3.

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

N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 536.48 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).