3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C36H38ClFN6OS — CID 166612162

About 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 166612162) has the molecular formula C36H38ClFN6OS and a molecular weight of 657.26 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 166612162
• Molecular Formula: C36H38ClFN6OS
• Molecular Weight: 657.26 g/mol
• Exact Mass: 656.25
• IUPAC Name: 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5F)cc4)c3)nn2CCCN2CCSCC2)C1
• InChI: InChI=1S/C36H38ClFN6OS/c37-32-13-12-29(22-28(32)11-10-26-6-8-27(9-7-26)23-40-24-30-4-1-2-5-33(30)38)35-31-25-43(36(39)45)17-14-34(31)44(41-35)16-3-15-42-18-20-46-21-19-42/h1-2,4-9,12-13,22,40H,3,14-21,23-25H2,(H2,39,45)
• InChIKey: YQYJSJBWHFBDSG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.26
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 166612162) is 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5F)cc4)c3)nn2CCCN2CCSCC2)C1.

What is the InChIKey of 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is YQYJSJBWHFBDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6OS/c37-32-13-12-29(22-28(32)11-10-26-6-8-27(9-7-26)23-40-24-30-4-1-2-5-33(30)38)35-31-25-43(36(39)45)17-14-34(31)44(41-35)16-3-15-42-18-20-46-21-19-42/h1-2,4-9,12-13,22,40H,3,14-21,23-25H2,(H2,39,45).

What are the key properties of 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 657.26 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[2-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 166612162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).