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

C35H41Cl2N7O2S — CID 69324191

About 3-[4-chloro-3-[2-[4-chloro-3-(piperidin-3-ylmethylcarbamoyl)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-chloro-3-(piperidin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69324191) has the molecular formula C35H41Cl2N7O2S and a molecular weight of 694.73 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-chloro-3-(piperidin-3-ylmethylcarbamoyl)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-chloro-3-(piperidin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 69324191
• Molecular Formula: C35H41Cl2N7O2S
• Molecular Weight: 694.73 g/mol
• Exact Mass: 693.24
• IUPAC Name: 3-[4-chloro-3-[2-[4-chloro-3-(piperidin-3-ylmethylcarbamoyl)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(Cl)c(C(=O)NCC5CCCNC5)c4)c3)nn2CCCN2CCSCC2)C1
• InChI: InChI=1S/C35H41Cl2N7O2S/c36-30-9-7-27(20-26(30)6-4-24-5-8-31(37)28(19-24)34(45)40-22-25-3-1-11-39-21-25)33-29-23-43(35(38)46)14-10-32(29)44(41-33)13-2-12-42-15-17-47-18-16-42/h5,7-9,19-20,25,39H,1-3,10-18,21-23H2,(H2,38,46)(H,40,45)
• InChIKey: VZLHTLDQRIGSNE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-chloro-3-(piperidin-3-ylmethylcarbamoyl)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-chloro-3-(piperidin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69324191) is 3-[4-chloro-3-[2-[4-chloro-3-(piperidin-3-ylmethylcarbamoyl)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-chloro-3-(piperidin-3-ylmethylcarbamoyl)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-chloro-3-(piperidin-3-ylmethylcarbamoyl)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(Cl)c(C(=O)NCC5CCCNC5)c4)c3)nn2CCCN2CCSCC2)C1.

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

The InChIKey is VZLHTLDQRIGSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N7O2S/c36-30-9-7-27(20-26(30)6-4-24-5-8-31(37)28(19-24)34(45)40-22-25-3-1-11-39-21-25)33-29-23-43(35(38)46)14-10-32(29)44(41-33)13-2-12-42-15-17-47-18-16-42/h5,7-9,19-20,25,39H,1-3,10-18,21-23H2,(H2,38,46)(H,40,45).

What are the key properties of 3-[4-chloro-3-[2-[4-chloro-3-(piperidin-3-ylmethylcarbamoyl)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-chloro-3-(piperidin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 694.73 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[2-[4-chloro-3-(piperidin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69324191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).