2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile

C34H41F4N7OS — CID 69079368

About 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile

2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 69079368) has the molecular formula C34H41F4N7OS and a molecular weight of 671.81 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
• PubChem CID: 69079368
• Molecular Formula: C34H41F4N7OS
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.30
• IUPAC Name: 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile
• SMILES: N#Cc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C34H41F4N7OS/c35-26-8-11-42(12-9-26)17-18-47-32-19-24(5-6-29(32)34(36,37)38)33-28-21-40-10-7-31(28)45(41-33)23-27(46)22-43-13-15-44(16-14-43)30-4-2-1-3-25(30)20-39/h1-6,19,26-27,40,46H,7-18,21-23H2/t27-/m0/s1
• InChIKey: RGYVOZIVHAHIPZ-MHZLTWQESA-N
• XLogP: 4.80
• TPSA: 83.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 69079368) is 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1.

What is the InChIKey of 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The InChIKey is RGYVOZIVHAHIPZ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H41F4N7OS/c35-26-8-11-42(12-9-26)17-18-47-32-19-24(5-6-29(32)34(36,37)38)33-28-21-40-10-7-31(28)45(41-33)23-27(46)22-43-13-15-44(16-14-43)30-4-2-1-3-25(30)20-39/h1-6,19,26-27,40,46H,7-18,21-23H2/t27-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 671.81 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 69079368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).