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

C34H44F4N6O2S — CID 69082820

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

(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 69082820) has the molecular formula C34H44F4N6O2S and a molecular weight of 676.83 g/mol. Its IUPAC name is (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 69082820
• Molecular Formula: C34H44F4N6O2S
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.32
• IUPAC Name: (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• SMILES: COc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C34H44F4N6O2S/c1-46-31-5-3-2-4-30(31)43-16-14-42(15-17-43)22-26(45)23-44-29-8-11-39-21-27(29)33(40-44)24-6-7-28(34(36,37)38)32(20-24)47-19-18-41-12-9-25(35)10-13-41/h2-7,20,25-26,39,45H,8-19,21-23H2,1H3/t26-/m0/s1
• InChIKey: FSFPNQVKOZGMBU-SANMLTNESA-N
• XLogP: 4.93
• TPSA: 69.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 69082820) is (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1.

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

The InChIKey is FSFPNQVKOZGMBU-SANMLTNESA-N. The full InChI is InChI=1S/C34H44F4N6O2S/c1-46-31-5-3-2-4-30(31)43-16-14-42(15-17-43)22-26(45)23-44-29-8-11-39-21-27(29)33(40-44)24-6-7-28(34(36,37)38)32(20-24)47-19-18-41-12-9-25(35)10-13-41/h2-7,20,25-26,39,45H,8-19,21-23H2,1H3/t26-/m0/s1.

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

(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 676.83 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 69082820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).