3-[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 69075354

About 3-[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

3-[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 69075354) has the molecular formula C33H42F4N6O2S and a molecular weight of 662.80 g/mol. Its IUPAC name is 3-[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: 3-[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: 69075354
• Molecular Formula: C33H42F4N6O2S
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.30
• IUPAC Name: 3-[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: Oc1cccc(N2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCC(F)CC5)c4)c4c3CCNC4)CC2)c1
• InChI: InChI=1S/C33H42F4N6O2S/c34-24-7-10-40(11-8-24)16-17-46-31-18-23(4-5-29(31)33(35,36)37)32-28-20-38-9-6-30(28)43(39-32)22-27(45)21-41-12-14-42(15-13-41)25-2-1-3-26(44)19-25/h1-5,18-19,24,27,38,44-45H,6-17,20-22H2/t27-/m0/s1
• InChIKey: RCIKQAUHAXCHIP-MHZLTWQESA-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 3-[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 3-[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 69075354) is 3-[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 3-[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 3-[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 Oc1cccc(N2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCC(F)CC5)c4)c4c3CCNC4)CC2)c1.

What is the InChIKey of 3-[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 RCIKQAUHAXCHIP-MHZLTWQESA-N. The full InChI is InChI=1S/C33H42F4N6O2S/c34-24-7-10-40(11-8-24)16-17-46-31-18-23(4-5-29(31)33(35,36)37)32-28-20-38-9-6-30(28)43(39-32)22-27(45)21-41-12-14-42(15-13-41)25-2-1-3-26(44)19-25/h1-5,18-19,24,27,38,44-45H,6-17,20-22H2/t27-/m0/s1.

What are the key properties of 3-[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?

3-[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 3-[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 69075354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).