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]phenol

C33H42F4N6O2S — CID 69079536

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]phenol

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]phenol (PubChem CID 69079536) has the molecular formula C33H42F4N6O2S and a molecular weight of 662.80 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]phenol.

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]phenol
• PubChem CID: 69079536
• Molecular Formula: C33H42F4N6O2S
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.30
• 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]phenol
• SMILES: Oc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C33H42F4N6O2S/c34-24-8-11-40(12-9-24)17-18-46-31-19-23(5-6-27(31)33(35,36)37)32-26-20-38-10-7-28(26)43(39-32)22-25(44)21-41-13-15-42(16-14-41)29-3-1-2-4-30(29)45/h1-6,19,24-25,38,44-45H,7-18,20-22H2/t25-/m0/s1
• InChIKey: GOSDFXLGGQUUEW-VWLOTQADSA-N
• XLogP: 4.63
• TPSA: 80.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
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]phenol?

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]phenol (CID 69079536) 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]phenol.

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]phenol?

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]phenol is Oc1ccccc1N1CCN(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]phenol?

The InChIKey is GOSDFXLGGQUUEW-VWLOTQADSA-N. The full InChI is InChI=1S/C33H42F4N6O2S/c34-24-8-11-40(12-9-24)17-18-46-31-19-23(5-6-27(31)33(35,36)37)32-26-20-38-10-7-28(26)43(39-32)22-25(44)21-41-13-15-42(16-14-41)29-3-1-2-4-30(29)45/h1-6,19,24-25,38,44-45H,7-18,20-22H2/t25-/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]phenol?

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]phenol has a molecular weight of 662.80 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 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]phenol is sourced from PubChem (CID 69079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).