(2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol

C36H47F4N5O4S2 — CID 69078432

About (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol

(2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol (PubChem CID 69078432) has the molecular formula C36H47F4N5O4S2 and a molecular weight of 753.93 g/mol. Its IUPAC name is (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
• PubChem CID: 69078432
• Molecular Formula: C36H47F4N5O4S2
• Molecular Weight: 753.93 g/mol
• Exact Mass: 753.30
• IUPAC Name: (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[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)c3c2CCN(S(C)(=O)=O)C3)CC1
• InChI: InChI=1S/C36H47F4N5O4S2/c1-49-33-6-4-3-5-29(33)25-9-14-43(15-10-25)22-28(46)23-45-32-13-18-44(51(2,47)48)24-30(32)35(41-45)26-7-8-31(36(38,39)40)34(21-26)50-20-19-42-16-11-27(37)12-17-42/h3-8,21,25,27-28,46H,9-20,22-24H2,1-2H3/t28-/m1/s1
• InChIKey: IDJNHKRPVYATQJ-MUUNZHRXSA-N
• XLogP: 5.66
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.93
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol (CID 69078432) is (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[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)c3c2CCN(S(C)(=O)=O)C3)CC1.

What is the InChIKey of (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol?

The InChIKey is IDJNHKRPVYATQJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H47F4N5O4S2/c1-49-33-6-4-3-5-29(33)25-9-14-43(15-10-25)22-28(46)23-45-32-13-18-44(51(2,47)48)24-30(32)35(41-45)26-7-8-31(36(38,39)40)34(21-26)50-20-19-42-16-11-27(37)12-17-42/h3-8,21,25,27-28,46H,9-20,22-24H2,1-2H3/t28-/m1/s1.

What are the key properties of (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol?

(2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol has a molecular weight of 753.93 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 69078432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).