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

C33H49F3N6O2S2 — CID 25103581

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

5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 25103581) has the molecular formula C33H49F3N6O2S2 and a molecular weight of 682.92 g/mol. Its IUPAC name is 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 25103581
• Molecular Formula: C33H49F3N6O2S2
• Molecular Weight: 682.92 g/mol
• Exact Mass: 682.33
• IUPAC Name: 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3)CC2)C1
• InChI: InChI=1S/C33H49F3N6O2S2/c1-46(43,44)41-21-12-30-28(25-41)32(37-42(30)18-7-15-39-19-10-27(11-20-39)40-16-5-6-17-40)26-8-9-29(33(34,35)36)31(24-26)45-23-22-38-13-3-2-4-14-38/h8-9,24,27H,2-7,10-23,25H2,1H3
• InChIKey: MHVNYNUTMUHLOQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 64.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 25103581) is 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3)CC2)C1.

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

The InChIKey is MHVNYNUTMUHLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3N6O2S2/c1-46(43,44)41-21-12-30-28(25-41)32(37-42(30)18-7-15-39-19-10-27(11-20-39)40-16-5-6-17-40)26-8-9-29(33(34,35)36)31(24-26)45-23-22-38-13-3-2-4-14-38/h8-9,24,27H,2-7,10-23,25H2,1H3.

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

5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 682.92 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 25103581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).