4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide

C30H35F4N5O3S — CID 143738044

About 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide

4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 143738044) has the molecular formula C30H35F4N5O3S and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
• PubChem CID: 143738044
• Molecular Formula: C30H35F4N5O3S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.24
• IUPAC Name: 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
• SMILES: CSN1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCCC(O)C2)C1
• InChI: InChI=1S/C30H35F4N5O3S/c1-43-38-12-10-27-25(18-38)28(36-39(27)17-24(41)16-37-11-2-3-23(40)15-37)20-6-9-26(30(32,33)34)21(13-20)14-35-29(42)19-4-7-22(31)8-5-19/h4-9,13,23-24,40-41H,2-3,10-12,14-18H2,1H3,(H,35,42)
• InChIKey: NQBAHLWEXVFRKQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 93.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?

The IUPAC name of 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide (CID 143738044) is 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide is CSN1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCCC(O)C2)C1.

What is the InChIKey of 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?

The InChIKey is NQBAHLWEXVFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N5O3S/c1-43-38-12-10-27-25(18-38)28(36-39(27)17-24(41)16-37-11-2-3-23(40)15-37)20-6-9-26(30(32,33)34)21(13-20)14-35-29(42)19-4-7-22(31)8-5-19/h4-9,13,23-24,40-41H,2-3,10-12,14-18H2,1H3,(H,35,42).

What are the key properties of 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?

4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 621.70 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[5-[1-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 143738044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).