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

C30H44F3N5O4S2 — CID 69081031

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

1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol (PubChem CID 69081031) has the molecular formula C30H44F3N5O4S2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol
• PubChem CID: 69081031
• Molecular Formula: C30H44F3N5O4S2
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.28
• IUPAC Name: 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol
• SMILES: CC1(O)CCN(CCSc2cc(-c3nn(C[C@H](O)CN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H44F3N5O4S2/c1-29(40)9-14-35(15-10-29)16-17-43-27-18-22(6-7-25(27)30(31,32)33)28-24-21-37(44(2,41)42)13-8-26(24)38(34-28)20-23(39)19-36-11-4-3-5-12-36/h6-7,18,23,39-40H,3-5,8-17,19-21H2,1-2H3/t23-/m1/s1
• InChIKey: SPNUVQPPOJHAPO-HSZRJFAPSA-N
• XLogP: 3.67
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol (CID 69081031) is 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol.

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

The canonical SMILES for 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol is CC1(O)CCN(CCSc2cc(-c3nn(C[C@H](O)CN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1.

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

The InChIKey is SPNUVQPPOJHAPO-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H44F3N5O4S2/c1-29(40)9-14-35(15-10-29)16-17-43-27-18-22(6-7-25(27)30(31,32)33)28-24-21-37(44(2,41)42)13-8-26(24)38(34-28)20-23(39)19-36-11-4-3-5-12-36/h6-7,18,23,39-40H,3-5,8-17,19-21H2,1-2H3/t23-/m1/s1.

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

1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol has a molecular weight of 659.84 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 69081031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).