1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol

C36H48F3N5O5S2 — CID 69079814

About 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol

1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol (PubChem CID 69079814) has the molecular formula C36H48F3N5O5S2 and a molecular weight of 751.94 g/mol. Its IUPAC name is 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol
• PubChem CID: 69079814
• Molecular Formula: C36H48F3N5O5S2
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.30
• IUPAC Name: 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol
• SMILES: COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
• InChI: InChI=1S/C36H48F3N5O5S2/c1-49-33-6-4-3-5-29(33)25-9-14-42(15-10-25)22-28(46)23-44-32-13-18-43(51(2,47)48)24-30(32)35(40-44)26-7-8-31(36(37,38)39)34(21-26)50-20-19-41-16-11-27(45)12-17-41/h3-8,21,25,27-28,45-46H,9-20,22-24H2,1-2H3
• InChIKey: KRBKIFCLNOWFNO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol (CID 69079814) is 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol.

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

The canonical SMILES for 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol is COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.

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

The InChIKey is KRBKIFCLNOWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F3N5O5S2/c1-49-33-6-4-3-5-29(33)25-9-14-42(15-10-25)22-28(46)23-44-32-13-18-43(51(2,47)48)24-30(32)35(40-44)26-7-8-31(36(37,38)39)34(21-26)50-20-19-41-16-11-27(45)12-17-41/h3-8,21,25,27-28,45-46H,9-20,22-24H2,1-2H3.

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

1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol has a molecular weight of 751.94 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol is sourced from PubChem (CID 69079814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).