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

C36H38ClFN6OS — CID 166612163

About 3-[4-chloro-3-[2-[4-[[(3-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-[[(3-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 166612163) has the molecular formula C36H38ClFN6OS and a molecular weight of 657.26 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(3-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-[[(3-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 166612163
• Molecular Formula: C36H38ClFN6OS
• Molecular Weight: 657.26 g/mol
• Exact Mass: 656.25
• IUPAC Name: 3-[4-chloro-3-[2-[4-[[(3-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(CNCc5cccc(F)c5)cc4)c3)nn2CCCN2CCSCC2)C1
• InChI: InChI=1S/C36H38ClFN6OS/c37-33-12-11-30(22-29(33)10-9-26-5-7-27(8-6-26)23-40-24-28-3-1-4-31(38)21-28)35-32-25-43(36(39)45)16-13-34(32)44(41-35)15-2-14-42-17-19-46-20-18-42/h1,3-8,11-12,21-22,40H,2,13-20,23-25H2,(H2,39,45)
• InChIKey: CLWYOMMLKCDVBC-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-[[(3-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-[[(3-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 166612163) is 3-[4-chloro-3-[2-[4-[[(3-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-[[(3-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-[[(3-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(CNCc5cccc(F)c5)cc4)c3)nn2CCCN2CCSCC2)C1.

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

What are the key properties of 3-[4-chloro-3-[2-[4-[[(3-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-[[(3-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-[[(3-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 166612163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).