(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)piperidin-1-yl]propan-2-ol

C35H45F4N5O2S — CID 69080148

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)piperidin-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)piperidin-1-yl]propan-2-ol (PubChem CID 69080148) has the molecular formula C35H45F4N5O2S and a molecular weight of 675.84 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)piperidin-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)piperidin-1-yl]propan-2-ol
• PubChem CID: 69080148
• Molecular Formula: C35H45F4N5O2S
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.32
• 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)piperidin-1-yl]propan-2-ol
• SMILES: COc1ccccc1C1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C35H45F4N5O2S/c1-46-32-5-3-2-4-28(32)24-9-14-43(15-10-24)22-27(45)23-44-31-8-13-40-21-29(31)34(41-44)25-6-7-30(35(37,38)39)33(20-25)47-19-18-42-16-11-26(36)12-17-42/h2-7,20,24,26-27,40,45H,8-19,21-23H2,1H3/t27-/m0/s1
• InChIKey: YHBRZPXHKIFMBS-MHZLTWQESA-N
• XLogP: 5.99
• TPSA: 65.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)piperidin-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)piperidin-1-yl]propan-2-ol (CID 69080148) 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)piperidin-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)piperidin-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)piperidin-1-yl]propan-2-ol is COc1ccccc1C1CCN(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)piperidin-1-yl]propan-2-ol?

The InChIKey is YHBRZPXHKIFMBS-MHZLTWQESA-N. The full InChI is InChI=1S/C35H45F4N5O2S/c1-46-32-5-3-2-4-28(32)24-9-14-43(15-10-24)22-27(45)23-44-31-8-13-40-21-29(31)34(41-44)25-6-7-30(35(37,38)39)33(20-25)47-19-18-42-16-11-26(36)12-17-42/h2-7,20,24,26-27,40,45H,8-19,21-23H2,1H3/t27-/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)piperidin-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)piperidin-1-yl]propan-2-ol has a molecular weight of 675.84 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 69080148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).