N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

C25H22F4N6O5S — CID 174257052

About N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (PubChem CID 174257052) has the molecular formula C25H22F4N6O5S and a molecular weight of 594.55 g/mol. Its IUPAC name is N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
• PubChem CID: 174257052
• Molecular Formula: C25H22F4N6O5S
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.13
• IUPAC Name: N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C#N)cn1)C[C@H](CCc1cc(F)cc(OCC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C25H22F4N6O5S/c1-41(38,39)12-21(36)33-23-22-19(34-35(23)20-5-3-15(10-30)11-31-20)9-17(32-24(22)37)4-2-14-6-16(26)8-18(7-14)40-13-25(27,28)29/h3,5-8,11,17H,2,4,9,12-13H2,1H3,(H,32,37)(H,33,36)/t17-/m0/s1
• InChIKey: PPUMCWKLQFASBQ-KRWDZBQOSA-N
• XLogP: 2.49
• TPSA: 156.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (CID 174257052) is N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.

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

The canonical SMILES for N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C#N)cn1)C[C@H](CCc1cc(F)cc(OCC(F)(F)F)c1)NC2=O.

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

The InChIKey is PPUMCWKLQFASBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22F4N6O5S/c1-41(38,39)12-21(36)33-23-22-19(34-35(23)20-5-3-15(10-30)11-31-20)9-17(32-24(22)37)4-2-14-6-16(26)8-18(7-14)40-13-25(27,28)29/h3,5-8,11,17H,2,4,9,12-13H2,1H3,(H,32,37)(H,33,36)/t17-/m0/s1.

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

N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 594.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 174257052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).