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

C23H26F6N4O5S — CID 174257221

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

2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide (PubChem CID 174257221) has the molecular formula C23H26F6N4O5S and a molecular weight of 584.54 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
• PubChem CID: 174257221
• Molecular Formula: C23H26F6N4O5S
• Molecular Weight: 584.54 g/mol
• Exact Mass: 584.15
• IUPAC Name: 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
• SMILES: CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCC(F)(F)F)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C23H26F6N4O5S/c1-39(36,37)12-18(34)31-20-19-17(32-33(20)9-3-8-22(24,25)26)11-15(30-21(19)35)7-6-14-4-2-5-16(10-14)38-13-23(27,28)29/h2,4-5,10,15H,3,6-9,11-13H2,1H3,(H,30,35)(H,31,34)/t15-/m0/s1
• InChIKey: HXAHMIKAGXOYHV-HNNXBMFYSA-N
• XLogP: 3.44
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide (CID 174257221) is 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide.

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

The canonical SMILES for 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCC(F)(F)F)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O.

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

The InChIKey is HXAHMIKAGXOYHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26F6N4O5S/c1-39(36,37)12-18(34)31-20-19-17(32-33(20)9-3-8-22(24,25)26)11-15(30-21(19)35)7-6-14-4-2-5-16(10-14)38-13-23(27,28)29/h2,4-5,10,15H,3,6-9,11-13H2,1H3,(H,30,35)(H,31,34)/t15-/m0/s1.

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

2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide has a molecular weight of 584.54 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide is sourced from PubChem (CID 174257221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).