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

C29H42F3N5O2S2 — CID 25103831

IUPAC5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3
InChIKeyZYTHVNRUMLLILA-UHFFFAOYSA-N
MW613.82 g/mol
LogP5.34
Rot. Bonds10

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

5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 25103831) has the molecular formula C29H42F3N5O2S2 and a molecular weight of 613.82 g/mol. Its IUPAC name is 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID25103831
Molecular FormulaC29H42F3N5O2S2
Molecular Weight613.82 g/mol
Exact Mass613.27
IUPAC Name5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3
InChIKeyZYTHVNRUMLLILA-UHFFFAOYSA-N
XLogP5.34
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-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-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 25103831) is 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-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-piperidin-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-piperidin-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)nn2CCCN2CCCCC2)C1.
What is the InChIKey of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is ZYTHVNRUMLLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3.
What are the key properties of 5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 613.82 g/mol, XLogP of 5.34, 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-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 25103831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).