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]-2-phenylethanamine

C37H42ClN5O3S — CID 25026563

IUPACN-[[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]-2-phenylethanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C37H42ClN5O3S/c1-47(44,45)42-21-17-36-34(28-42)37(40-43(36)20-5-19-41-22-24-46-25-23-41)33-14-15-35(38)32(26-33)13-12-30-8-10-31(11-9-30)27-39-18-16-29-6-3-2-4-7-29/h2-4,6-11,14-15,26,39H,5,16-25,27-28H2,1H3
InChIKeyHOENRQXILVCXIJ-UHFFFAOYSA-N
MW672.30 g/mol
LogP4.98
Rot. Bonds11

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]-2-phenylethanamine

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]-2-phenylethanamine (PubChem CID 25026563) 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]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[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]-2-phenylethanamine
PubChem CID25026563
Molecular FormulaC37H42ClN5O3S
Molecular Weight672.30 g/mol
Exact Mass671.27
IUPAC NameN-[[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]-2-phenylethanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C37H42ClN5O3S/c1-47(44,45)42-21-17-36-34(28-42)37(40-43(36)20-5-19-41-22-24-46-25-23-41)33-14-15-35(38)32(26-33)13-12-30-8-10-31(11-9-30)27-39-18-16-29-6-3-2-4-7-29/h2-4,6-11,14-15,26,39H,5,16-25,27-28H2,1H3
InChIKeyHOENRQXILVCXIJ-UHFFFAOYSA-N
XLogP4.98
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.30
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-2-phenylethanamine?
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]-2-phenylethanamine (CID 25026563) 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]-2-phenylethanamine.
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]-2-phenylethanamine?
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]-2-phenylethanamine is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCCc5ccccc5)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]-2-phenylethanamine?
The InChIKey is HOENRQXILVCXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O3S/c1-47(44,45)42-21-17-36-34(28-42)37(40-43(36)20-5-19-41-22-24-46-25-23-41)33-14-15-35(38)32(26-33)13-12-30-8-10-31(11-9-30)27-39-18-16-29-6-3-2-4-7-29/h2-4,6-11,14-15,26,39H,5,16-25,27-28H2,1H3.
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]-2-phenylethanamine?
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]-2-phenylethanamine has a molecular weight of 672.30 g/mol, XLogP of 4.98, 11 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]-2-phenylethanamine is sourced from PubChem (CID 25026563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).