methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate

C38H42ClN5O5S — CID 45482861

About methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate

methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate (PubChem CID 45482861) has the molecular formula C38H42ClN5O5S and a molecular weight of 716.30 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate
• PubChem CID: 45482861
• Molecular Formula: C38H42ClN5O5S
• Molecular Weight: 716.30 g/mol
• Exact Mass: 715.26
• IUPAC Name: methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate
• SMILES: COC(=O)[C@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
• InChI: InChI=1S/C38H42ClN5O5S/c1-48-38(45)37(30-7-4-3-5-8-30)40-26-29-11-9-28(10-12-29)13-14-31-25-32(15-16-34(31)39)36-33-27-43(50(2,46)47)20-17-35(33)44(41-36)19-6-18-42-21-23-49-24-22-42/h3-5,7-12,15-16,25,37,40H,6,17-24,26-27H2,1-2H3/t37-/m1/s1
• InChIKey: TZLJXSAGEPCNMH-DIPNUNPCSA-N
• XLogP: 4.65
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.30
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate?

The IUPAC name of methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate (CID 45482861) is methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate.

What is the SMILES notation for methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate?

The canonical SMILES for methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate is COC(=O)[C@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate?

The InChIKey is TZLJXSAGEPCNMH-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H42ClN5O5S/c1-48-38(45)37(30-7-4-3-5-8-30)40-26-29-11-9-28(10-12-29)13-14-31-25-32(15-16-34(31)39)36-33-27-43(50(2,46)47)20-17-35(33)44(41-36)19-6-18-42-21-23-49-24-22-42/h3-5,7-12,15-16,25,37,40H,6,17-24,26-27H2,1-2H3/t37-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate?

methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate has a molecular weight of 716.30 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate is sourced from PubChem (CID 45482861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).