1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone

C30H41F4N5O3S — CID 69079780

About 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone

1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone (PubChem CID 69079780) has the molecular formula C30H41F4N5O3S and a molecular weight of 627.75 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
• PubChem CID: 69079780
• Molecular Formula: C30H41F4N5O3S
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.29
• IUPAC Name: 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
• InChI: InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2
• InChIKey: QFMAXTIVGRIBEI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 85.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone (CID 69079780) is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone is O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1.

What is the InChIKey of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?

The InChIKey is QFMAXTIVGRIBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2.

What are the key properties of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?

1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone has a molecular weight of 627.75 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 69079780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).