N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide

C25H33F3N4O4S — CID 174256931

About N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide

N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide (PubChem CID 174256931) has the molecular formula C25H33F3N4O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide
• PubChem CID: 174256931
• Molecular Formula: C25H33F3N4O4S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)NCc1c2c(nn1CCC1CC1)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C25H33F3N4O4S/c1-16(2)37(34,35)29-14-22-23-21(31-32(22)11-10-17-6-7-17)13-19(30-24(23)33)9-8-18-4-3-5-20(12-18)36-15-25(26,27)28/h3-5,12,16-17,19,29H,6-11,13-15H2,1-2H3,(H,30,33)/t19-/m0/s1
• InChIKey: JUUBKIFKYOAPEO-IBGZPJMESA-N
• XLogP: 3.74
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide (CID 174256931) is N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide.

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

The canonical SMILES for N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCc1c2c(nn1CCC1CC1)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O.

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

The InChIKey is JUUBKIFKYOAPEO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33F3N4O4S/c1-16(2)37(34,35)29-14-22-23-21(31-32(22)11-10-17-6-7-17)13-19(30-24(23)33)9-8-18-4-3-5-20(12-18)36-15-25(26,27)28/h3-5,12,16-17,19,29H,6-11,13-15H2,1-2H3,(H,30,33)/t19-/m0/s1.

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

N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 542.62 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 174256931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).