1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid

C30H41F4N5O5S2 — CID 69080640

About 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid

1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid (PubChem CID 69080640) has the molecular formula C30H41F4N5O5S2 and a molecular weight of 691.81 g/mol. Its IUPAC name is 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid
• PubChem CID: 69080640
• Molecular Formula: C30H41F4N5O5S2
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.25
• IUPAC Name: 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCC(C(=O)O)CC2)C1
• InChI: InChI=1S/C30H41F4N5O5S2/c1-46(43,44)38-13-8-26-24(19-38)28(35-39(26)18-23(40)17-37-9-4-20(5-10-37)29(41)42)21-2-3-25(30(32,33)34)27(16-21)45-15-14-36-11-6-22(31)7-12-36/h2-3,16,20,22-23,40H,4-15,17-19H2,1H3,(H,41,42)
• InChIKey: FLONWXIAKMGYOH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid (CID 69080640) is 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCC(C(=O)O)CC2)C1.

What is the InChIKey of 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid?

The InChIKey is FLONWXIAKMGYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F4N5O5S2/c1-46(43,44)38-13-8-26-24(19-38)28(35-39(26)18-23(40)17-37-9-4-20(5-10-37)29(41)42)21-2-3-25(30(32,33)34)27(16-21)45-15-14-36-11-6-22(31)7-12-36/h2-3,16,20,22-23,40H,4-15,17-19H2,1H3,(H,41,42).

What are the key properties of 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid?

1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid has a molecular weight of 691.81 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69080640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).