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

C35H46F4N6O2S — CID 69078678

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

(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 69078678) has the molecular formula C35H46F4N6O2S and a molecular weight of 690.85 g/mol. Its IUPAC name is (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
• PubChem CID: 69078678
• Molecular Formula: C35H46F4N6O2S
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.33
• IUPAC Name: (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
• SMILES: CCOc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C35H46F4N6O2S/c1-2-47-32-6-4-3-5-31(32)44-17-15-43(16-18-44)23-27(46)24-45-30-9-12-40-22-28(30)34(41-45)25-7-8-29(35(37,38)39)33(21-25)48-20-19-42-13-10-26(36)11-14-42/h3-8,21,26-27,40,46H,2,9-20,22-24H2,1H3/t27-/m0/s1
• InChIKey: HETQYAGDISTVIZ-MHZLTWQESA-N
• XLogP: 5.32
• TPSA: 69.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 69078678) is (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is CCOc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1.

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

The InChIKey is HETQYAGDISTVIZ-MHZLTWQESA-N. The full InChI is InChI=1S/C35H46F4N6O2S/c1-2-47-32-6-4-3-5-31(32)44-17-15-43(16-18-44)23-27(46)24-45-30-9-12-40-22-28(30)34(41-45)25-7-8-29(35(37,38)39)33(21-25)48-20-19-42-13-10-26(36)11-14-42/h3-8,21,26-27,40,46H,2,9-20,22-24H2,1H3/t27-/m0/s1.

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

(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 690.85 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 69078678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).