N-[[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]methyl]benzamide

C36H38ClN5O4S — CID 45482846

About N-[[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]methyl]benzamide

N-[[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]methyl]benzamide (PubChem CID 45482846) has the molecular formula C36H38ClN5O4S and a molecular weight of 672.25 g/mol. Its IUPAC name is N-[[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]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[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]methyl]benzamide
• PubChem CID: 45482846
• Molecular Formula: C36H38ClN5O4S
• Molecular Weight: 672.25 g/mol
• Exact Mass: 671.23
• IUPAC Name: N-[[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]methyl]benzamide
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
• InChI: InChI=1S/C36H38ClN5O4S/c1-47(44,45)41-19-16-34-32(26-41)35(39-42(34)18-5-17-40-20-22-46-23-21-40)31-14-15-33(37)30(24-31)13-12-27-8-10-28(11-9-27)25-38-36(43)29-6-3-2-4-7-29/h2-4,6-11,14-15,24H,5,16-23,25-26H2,1H3,(H,38,43)
• InChIKey: HRWSGXXDVUKRRF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.25
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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 N-[[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]methyl]benzamide?

The IUPAC name of N-[[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]methyl]benzamide (CID 45482846) is N-[[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]methyl]benzamide.

What is the SMILES notation for N-[[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]methyl]benzamide?

The canonical SMILES for N-[[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]methyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1.

What is the InChIKey of N-[[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]methyl]benzamide?

The InChIKey is HRWSGXXDVUKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O4S/c1-47(44,45)41-19-16-34-32(26-41)35(39-42(34)18-5-17-40-20-22-46-23-21-40)31-14-15-33(37)30(24-31)13-12-27-8-10-28(11-9-27)25-38-36(43)29-6-3-2-4-7-29/h2-4,6-11,14-15,24H,5,16-23,25-26H2,1H3,(H,38,43).

What are the key properties of N-[[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]methyl]benzamide?

N-[[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]methyl]benzamide has a molecular weight of 672.25 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[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]methyl]benzamide is sourced from PubChem (CID 45482846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).