4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine

C29H35F3N4O4S2 — CID 46884274

About 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine

4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (PubChem CID 46884274) has the molecular formula C29H35F3N4O4S2 and a molecular weight of 624.75 g/mol. Its IUPAC name is 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
• PubChem CID: 46884274
• Molecular Formula: C29H35F3N4O4S2
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.21
• IUPAC Name: 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1
• InChI: InChI=1S/C29H35F3N4O4S2/c1-42(37,38)35-13-10-26-24(21-35)28(33-36(26)12-5-11-34-14-16-39-17-15-34)22-8-9-25(29(30,31)32)27(20-22)41-19-18-40-23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19,21H2,1H3
• InChIKey: CRFUVFCMXAJMTL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

The IUPAC name of 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (CID 46884274) is 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.

What is the SMILES notation for 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

The canonical SMILES for 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1.

What is the InChIKey of 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

The InChIKey is CRFUVFCMXAJMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O4S2/c1-42(37,38)35-13-10-26-24(21-35)28(33-36(26)12-5-11-34-14-16-39-17-15-34)22-8-9-25(29(30,31)32)27(20-22)41-19-18-40-23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19,21H2,1H3.

What are the key properties of 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine has a molecular weight of 624.75 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is sourced from PubChem (CID 46884274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).