2-hydroxy-N-[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]piperidin-4-yl]acetamide

C31H45F3N6O5S2 — CID 69081299

About 2-hydroxy-N-[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]piperidin-4-yl]acetamide

2-hydroxy-N-[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]piperidin-4-yl]acetamide (PubChem CID 69081299) has the molecular formula C31H45F3N6O5S2 and a molecular weight of 702.87 g/mol. Its IUPAC name is 2-hydroxy-N-[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]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[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]piperidin-4-yl]acetamide
• PubChem CID: 69081299
• Molecular Formula: C31H45F3N6O5S2
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.28
• IUPAC Name: 2-hydroxy-N-[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]piperidin-4-yl]acetamide
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(NC(=O)CO)CC4)c3)nn2C[C@H](O)CN2CCCCC2)C1
• InChI: InChI=1S/C31H45F3N6O5S2/c1-47(44,45)39-14-9-27-25(20-39)30(36-40(27)19-24(42)18-38-10-3-2-4-11-38)22-5-6-26(31(32,33)34)28(17-22)46-16-15-37-12-7-23(8-13-37)35-29(43)21-41/h5-6,17,23-24,41-42H,2-4,7-16,18-21H2,1H3,(H,35,43)/t24-/m1/s1
• InChIKey: YGYGDRJCYVBQEB-XMMPIXPASA-N
• XLogP: 2.40
• TPSA: 131.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[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]piperidin-4-yl]acetamide?

The IUPAC name of 2-hydroxy-N-[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]piperidin-4-yl]acetamide (CID 69081299) is 2-hydroxy-N-[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]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-hydroxy-N-[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]piperidin-4-yl]acetamide?

The canonical SMILES for 2-hydroxy-N-[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]piperidin-4-yl]acetamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(NC(=O)CO)CC4)c3)nn2C[C@H](O)CN2CCCCC2)C1.

What is the InChIKey of 2-hydroxy-N-[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]piperidin-4-yl]acetamide?

The InChIKey is YGYGDRJCYVBQEB-XMMPIXPASA-N. The full InChI is InChI=1S/C31H45F3N6O5S2/c1-47(44,45)39-14-9-27-25(20-39)30(36-40(27)19-24(42)18-38-10-3-2-4-11-38)22-5-6-26(31(32,33)34)28(17-22)46-16-15-37-12-7-23(8-13-37)35-29(43)21-41/h5-6,17,23-24,41-42H,2-4,7-16,18-21H2,1H3,(H,35,43)/t24-/m1/s1.

What are the key properties of 2-hydroxy-N-[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]piperidin-4-yl]acetamide?

2-hydroxy-N-[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]piperidin-4-yl]acetamide has a molecular weight of 702.87 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[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]piperidin-4-yl]acetamide is sourced from PubChem (CID 69081299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).