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

C30H40F4N6O3S — CID 46884393

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

2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 46884393) has the molecular formula C30H40F4N6O3S and a molecular weight of 640.75 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
• PubChem CID: 46884393
• Molecular Formula: C30H40F4N6O3S
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.28
• IUPAC Name: 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
• SMILES: NC(=O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
• InChI: InChI=1S/C30H40F4N6O3S/c31-21-6-11-37(12-7-21)14-15-44-26-16-20(4-5-24(26)30(32,33)34)27-23-19-39(29(43)28(35)42)13-8-25(23)40(36-27)18-22(41)17-38-9-2-1-3-10-38/h4-5,16,21-22,41H,1-3,6-15,17-19H2,(H2,35,42)/t22-/m0/s1
• InChIKey: GQALSEVQDWBHFZ-QFIPXVFZSA-N
• XLogP: 3.31
• TPSA: 107.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 46884393) is 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

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

The canonical SMILES for 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1.

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

The InChIKey is GQALSEVQDWBHFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40F4N6O3S/c31-21-6-11-37(12-7-21)14-15-44-26-16-20(4-5-24(26)30(32,33)34)27-23-19-39(29(43)28(35)42)13-8-25(23)40(36-27)18-22(41)17-38-9-2-1-3-10-38/h4-5,16,21-22,41H,1-3,6-15,17-19H2,(H2,35,42)/t22-/m0/s1.

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

2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 640.75 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 46884393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).