2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide

C24H28F6N4O6S — CID 155115938

About 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide

2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide (PubChem CID 155115938) has the molecular formula C24H28F6N4O6S and a molecular weight of 614.57 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
• PubChem CID: 155115938
• Molecular Formula: C24H28F6N4O6S
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.16
• IUPAC Name: 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
• SMILES: CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCCC(F)(F)F)C[C@H](CCOc1cccc(OCC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C24H28F6N4O6S/c1-41(37,38)13-19(35)32-21-20-18(33-34(21)9-3-2-8-23(25,26)27)11-15(31-22(20)36)7-10-39-16-5-4-6-17(12-16)40-14-24(28,29)30/h4-6,12,15H,2-3,7-11,13-14H2,1H3,(H,31,36)(H,32,35)/t15-/m0/s1
• InChIKey: LDQCAZDSRFCOMA-HNNXBMFYSA-N
• XLogP: 3.66
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

The IUPAC name of 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide (CID 155115938) is 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide.

What is the SMILES notation for 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

The canonical SMILES for 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCCC(F)(F)F)C[C@H](CCOc1cccc(OCC(F)(F)F)c1)NC2=O.

What is the InChIKey of 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

The InChIKey is LDQCAZDSRFCOMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28F6N4O6S/c1-41(37,38)13-19(35)32-21-20-18(33-34(21)9-3-2-8-23(25,26)27)11-15(31-22(20)36)7-10-39-16-5-4-6-17(12-16)40-14-24(28,29)30/h4-6,12,15H,2-3,7-11,13-14H2,1H3,(H,31,36)(H,32,35)/t15-/m0/s1.

What are the key properties of 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide has a molecular weight of 614.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide is sourced from PubChem (CID 155115938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).