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

C36H38ClFN6OS — CID 69099004

IUPAC3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)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#Cc4cccc(CNCc5ccccc5F)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C36H38ClFN6OS/c37-32-12-11-29(22-28(32)10-9-26-5-3-6-27(21-26)23-40-24-30-7-1-2-8-33(30)38)35-31-25-43(36(39)45)16-13-34(31)44(41-35)15-4-14-42-17-19-46-20-18-42/h1-3,5-8,11-12,21-22,40H,4,13-20,23-25H2,(H2,39,45)
InChIKeyNELBTTVJGPWCFW-UHFFFAOYSA-N
MW657.26 g/mol
LogP5.91
Rot. Bonds9

About 3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)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-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69099004) has the molecular formula C36H38ClFN6OS and a molecular weight of 657.26 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)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-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID69099004
Molecular FormulaC36H38ClFN6OS
Molecular Weight657.26 g/mol
Exact Mass656.25
IUPAC Name3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)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#Cc4cccc(CNCc5ccccc5F)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C36H38ClFN6OS/c37-32-12-11-29(22-28(32)10-9-26-5-3-6-27(21-26)23-40-24-30-7-1-2-8-33(30)38)35-31-25-43(36(39)45)16-13-34(31)44(41-35)15-4-14-42-17-19-46-20-18-42/h1-3,5-8,11-12,21-22,40H,4,13-20,23-25H2,(H2,39,45)
InChIKeyNELBTTVJGPWCFW-UHFFFAOYSA-N
XLogP5.91
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.26
LogP ≤ 55.91
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-[3-[[(2-fluorophenyl)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-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69099004) is 3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)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-[3-[[(2-fluorophenyl)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-[3-[[(2-fluorophenyl)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#Cc4cccc(CNCc5ccccc5F)c4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is NELBTTVJGPWCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6OS/c37-32-12-11-29(22-28(32)10-9-26-5-3-6-27(21-26)23-40-24-30-7-1-2-8-33(30)38)35-31-25-43(36(39)45)16-13-34(31)44(41-35)15-4-14-42-17-19-46-20-18-42/h1-3,5-8,11-12,21-22,40H,4,13-20,23-25H2,(H2,39,45).
What are the key properties of 3-[4-chloro-3-[2-[3-[[(2-fluorophenyl)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-[3-[[(2-fluorophenyl)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 657.26 g/mol, XLogP of 5.91, 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-[3-[[(2-fluorophenyl)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 69099004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).