5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C28H40F3N5O2S2 — CID 25103705

About 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 25103705) has the molecular formula C28H40F3N5O2S2 and a molecular weight of 599.79 g/mol. Its IUPAC name is 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 25103705
• Molecular Formula: C28H40F3N5O2S2
• Molecular Weight: 599.79 g/mol
• Exact Mass: 599.26
• IUPAC Name: 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCC2)C1
• InChI: InChI=1S/C28H40F3N5O2S2/c1-40(37,38)35-17-10-25-23(21-35)27(32-36(25)16-7-15-33-13-5-6-14-33)22-8-9-24(28(29,30)31)26(20-22)39-19-18-34-11-3-2-4-12-34/h8-9,20H,2-7,10-19,21H2,1H3
• InChIKey: RAFFGDHKYQUVSW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 61.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.79
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The IUPAC name of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 25103705) is 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The canonical SMILES for 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCC2)C1.

What is the InChIKey of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The InChIKey is RAFFGDHKYQUVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O2S2/c1-40(37,38)35-17-10-25-23(21-35)27(32-36(25)16-7-15-33-13-5-6-14-33)22-8-9-24(28(29,30)31)26(20-22)39-19-18-34-11-3-2-4-12-34/h8-9,20H,2-7,10-19,21H2,1H3.

What are the key properties of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 599.79 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 25103705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).