3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C36H38Cl2N6OS — CID 59780570

IUPAC3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C36H38Cl2N6OS/c37-31-11-7-28(8-12-31)24-40-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-33(29)38)35-32-25-43(36(39)45)17-14-34(32)44(41-35)16-1-15-42-18-20-46-21-19-42/h2-5,7-8,10-13,22,40H,1,14-21,23-25H2,(H2,39,45)
InChIKeyNPRCZDOQTUHSCB-UHFFFAOYSA-N
MW673.71 g/mol
LogP6.42
Rot. Bonds9

About 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 59780570) has the molecular formula C36H38Cl2N6OS and a molecular weight of 673.71 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID59780570
Molecular FormulaC36H38Cl2N6OS
Molecular Weight673.71 g/mol
Exact Mass672.22
IUPAC Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C36H38Cl2N6OS/c37-31-11-7-28(8-12-31)24-40-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-33(29)38)35-32-25-43(36(39)45)17-14-34(32)44(41-35)16-1-15-42-18-20-46-21-19-42/h2-5,7-8,10-13,22,40H,1,14-21,23-25H2,(H2,39,45)
InChIKeyNPRCZDOQTUHSCB-UHFFFAOYSA-N
XLogP6.42
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 59780570) is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is NPRCZDOQTUHSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6OS/c37-31-11-7-28(8-12-31)24-40-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-33(29)38)35-32-25-43(36(39)45)17-14-34(32)44(41-35)16-1-15-42-18-20-46-21-19-42/h2-5,7-8,10-13,22,40H,1,14-21,23-25H2,(H2,39,45).
What are the key properties of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 673.71 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 59780570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).