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]-N-methyl-1-phenylmethanamine

C37H42ClN5O3S — CID 45482859

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]-N-methyl-1-phenylmethanamine

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]-N-methyl-1-phenylmethanamine (PubChem CID 45482859) has the molecular formula C37H42ClN5O3S and a molecular weight of 672.30 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]-N-methyl-1-phenylmethanamine.

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]-N-methyl-1-phenylmethanamine
• PubChem CID: 45482859
• Molecular Formula: C37H42ClN5O3S
• Molecular Weight: 672.30 g/mol
• Exact Mass: 671.27
• 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]-N-methyl-1-phenylmethanamine
• SMILES: CN(Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
• InChI: InChI=1S/C37H42ClN5O3S/c1-40(26-30-7-4-3-5-8-30)27-31-11-9-29(10-12-31)13-14-32-25-33(15-16-35(32)38)37-34-28-42(47(2,44)45)20-17-36(34)43(39-37)19-6-18-41-21-23-46-24-22-41/h3-5,7-12,15-16,25H,6,17-24,26-28H2,1-2H3
• InChIKey: CXCDLXPYSUCCLQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.30
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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]-N-methyl-1-phenylmethanamine?

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]-N-methyl-1-phenylmethanamine (CID 45482859) 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]-N-methyl-1-phenylmethanamine.

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]-N-methyl-1-phenylmethanamine?

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]-N-methyl-1-phenylmethanamine is CN(Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1.

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]-N-methyl-1-phenylmethanamine?

The InChIKey is CXCDLXPYSUCCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O3S/c1-40(26-30-7-4-3-5-8-30)27-31-11-9-29(10-12-31)13-14-32-25-33(15-16-35(32)38)37-34-28-42(47(2,44)45)20-17-36(34)43(39-37)19-6-18-41-21-23-46-24-22-41/h3-5,7-12,15-16,25H,6,17-24,26-28H2,1-2H3.

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]-N-methyl-1-phenylmethanamine?

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]-N-methyl-1-phenylmethanamine has a molecular weight of 672.30 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 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]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 45482859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).