2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide

C37H43Cl2N7O5 — CID 59780526

About 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide

2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 59780526) has the molecular formula C37H43Cl2N7O5 and a molecular weight of 736.70 g/mol. Its IUPAC name is 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 59780526
• Molecular Formula: C37H43Cl2N7O5
• Molecular Weight: 736.70 g/mol
• Exact Mass: 735.27
• IUPAC Name: 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NCCN4CCOCC4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
• InChI: InChI=1S/C37H43Cl2N7O5/c1-25-24-51-20-17-44(25)11-2-12-46-33-9-13-45(37(49)35(40)47)23-30(33)34(42-46)28-6-8-31(38)27(22-28)5-3-26-4-7-32(39)29(21-26)36(48)41-10-14-43-15-18-50-19-16-43/h4,6-8,21-22,25H,2,9-20,23-24H2,1H3,(H2,40,47)(H,41,48)/t25-/m0/s1
• InChIKey: NGOBPVRYGXZXGD-VWLOTQADSA-N
• XLogP: 2.80
• TPSA: 135.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 59780526) is 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NCCN4CCOCC4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.

What is the InChIKey of 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is NGOBPVRYGXZXGD-VWLOTQADSA-N. The full InChI is InChI=1S/C37H43Cl2N7O5/c1-25-24-51-20-17-44(25)11-2-12-46-33-9-13-45(37(49)35(40)47)23-30(33)34(42-46)28-6-8-31(38)27(22-28)5-3-26-4-7-32(39)29(21-26)36(48)41-10-14-43-15-18-50-19-16-43/h4,6-8,21-22,25H,2,9-20,23-24H2,1H3,(H2,40,47)(H,41,48)/t25-/m0/s1.

What are the key properties of 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?

2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 736.70 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 59780526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).