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]-2-methylsulfinylacetamide

C24H29F3N4O4S — CID 155115956

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]-2-methylsulfinylacetamide

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]-2-methylsulfinylacetamide (PubChem CID 155115956) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 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]-2-methylsulfinylacetamide.

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]-2-methylsulfinylacetamide
• PubChem CID: 155115956
• Molecular Formula: C24H29F3N4O4S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.19
• 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]-2-methylsulfinylacetamide
• SMILES: CS(=O)CC(=O)Nc1c2c(nn1CCC1CC1)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C24H29F3N4O4S/c1-36(34)13-20(32)29-22-21-19(30-31(22)10-9-15-5-6-15)12-17(28-23(21)33)8-7-16-3-2-4-18(11-16)35-14-24(25,26)27/h2-4,11,15,17H,5-10,12-14H2,1H3,(H,28,33)(H,29,32)/t17-,36?/m0/s1
• InChIKey: LHOOSLUBTCIVBN-ZSDANQQFSA-N
• XLogP: 3.23
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.23
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]-2-methylsulfinylacetamide?

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]-2-methylsulfinylacetamide (CID 155115956) 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]-2-methylsulfinylacetamide.

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]-2-methylsulfinylacetamide?

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]-2-methylsulfinylacetamide is CS(=O)CC(=O)Nc1c2c(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]-2-methylsulfinylacetamide?

The InChIKey is LHOOSLUBTCIVBN-ZSDANQQFSA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c1-36(34)13-20(32)29-22-21-19(30-31(22)10-9-15-5-6-15)12-17(28-23(21)33)8-7-16-3-2-4-18(11-16)35-14-24(25,26)27/h2-4,11,15,17H,5-10,12-14H2,1H3,(H,28,33)(H,29,32)/t17-,36?/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]-2-methylsulfinylacetamide?

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]-2-methylsulfinylacetamide has a molecular weight of 526.58 g/mol, XLogP of 3.23, 11 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]-2-methylsulfinylacetamide is sourced from PubChem (CID 155115956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).