2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C32H39F3N6O2S — CID 46884489

About 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 46884489) has the molecular formula C32H39F3N6O2S and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
• PubChem CID: 46884489
• Molecular Formula: C32H39F3N6O2S
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.28
• IUPAC Name: 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
• SMILES: O=C(CSc1cc(-c2nn(CC(O)CN3CCC(c4ccccn4)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C32H39F3N6O2S/c33-32(34,35)26-7-6-23(17-29(26)44-21-30(43)40-13-3-4-14-40)31-25-18-36-12-8-28(25)41(38-31)20-24(42)19-39-15-9-22(10-16-39)27-5-1-2-11-37-27/h1-2,5-7,11,17,22,24,36,42H,3-4,8-10,12-16,18-21H2
• InChIKey: SZNPKYOGIQSLQI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 46884489) is 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1cc(-c2nn(CC(O)CN3CCC(c4ccccn4)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1.

What is the InChIKey of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?

The InChIKey is SZNPKYOGIQSLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O2S/c33-32(34,35)26-7-6-23(17-29(26)44-21-30(43)40-13-3-4-14-40)31-25-18-36-12-8-28(25)41(38-31)20-24(42)19-39-15-9-22(10-16-39)27-5-1-2-11-37-27/h1-2,5-7,11,17,22,24,36,42H,3-4,8-10,12-16,18-21H2.

What are the key properties of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?

2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 628.77 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46884489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).