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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

C36H41Cl2N7O4 — CID 25025177

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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (PubChem CID 25025177) has the molecular formula C36H41Cl2N7O4 and a molecular weight of 706.68 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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
• PubChem CID: 25025177
• Molecular Formula: C36H41Cl2N7O4
• Molecular Weight: 706.68 g/mol
• Exact Mass: 705.26
• 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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
• SMILES: C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NC[C@@H]4CCCN4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
• InChI: InChI=1S/C36H41Cl2N7O4/c1-23-22-49-17-16-43(23)13-3-14-45-32-11-15-44(36(48)34(39)46)21-29(32)33(42-45)26-8-10-30(37)25(19-26)7-5-24-6-9-31(38)28(18-24)35(47)41-20-27-4-2-12-40-27/h6,8-10,18-19,23,27,40H,2-4,11-17,20-22H2,1H3,(H2,39,46)(H,41,47)/t23-,27-/m0/s1
• InChIKey: XZFRAGNJSAZSLH-HOFKKMOUSA-N
• XLogP: 3.22
• TPSA: 134.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (CID 25025177) 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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NC[C@@H]4CCCN4)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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?

The InChIKey is XZFRAGNJSAZSLH-HOFKKMOUSA-N. The full InChI is InChI=1S/C36H41Cl2N7O4/c1-23-22-49-17-16-43(23)13-3-14-45-32-11-15-44(36(48)34(39)46)21-29(32)33(42-45)26-8-10-30(37)25(19-26)7-5-24-6-9-31(38)28(18-24)35(47)41-20-27-4-2-12-40-27/h6,8-10,18-19,23,27,40H,2-4,11-17,20-22H2,1H3,(H2,39,46)(H,41,47)/t23-,27-/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-[[(2S)-pyrrolidin-2-yl]methyl]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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 706.68 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 25025177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).