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

C36H38Cl2N6O2S — CID 59780529

IUPAC3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-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)nn2C[C@@H](O)CN2CCSCC2)C1
InChIInChI=1S/C36H38Cl2N6O2S/c37-30-10-6-27(7-11-30)21-40-20-26-3-1-25(2-4-26)5-8-28-19-29(9-12-33(28)38)35-32-24-43(36(39)46)14-13-34(32)44(41-35)23-31(45)22-42-15-17-47-18-16-42/h1-4,6-7,9-12,19,31,40,45H,13-18,20-24H2,(H2,39,46)/t31-/m0/s1
InChIKeyOHLABTIQRPXUOD-HKBQPEDESA-N
MW689.71 g/mol
LogP5.39
Rot. Bonds9

About 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-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-[(2S)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 59780529) has the molecular formula C36H38Cl2N6O2S and a molecular weight of 689.71 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-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-[(2S)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID59780529
Molecular FormulaC36H38Cl2N6O2S
Molecular Weight689.71 g/mol
Exact Mass688.22
IUPAC Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-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)nn2C[C@@H](O)CN2CCSCC2)C1
InChIInChI=1S/C36H38Cl2N6O2S/c37-30-10-6-27(7-11-30)21-40-20-26-3-1-25(2-4-26)5-8-28-19-29(9-12-33(28)38)35-32-24-43(36(39)46)14-13-34(32)44(41-35)23-31(45)22-42-15-17-47-18-16-42/h1-4,6-7,9-12,19,31,40,45H,13-18,20-24H2,(H2,39,46)/t31-/m0/s1
InChIKeyOHLABTIQRPXUOD-HKBQPEDESA-N
XLogP5.39
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-[(2S)-2-hydroxy-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-[(2S)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 59780529) is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-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-[(2S)-2-hydroxy-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-[(2S)-2-hydroxy-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)nn2C[C@@H](O)CN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is OHLABTIQRPXUOD-HKBQPEDESA-N. The full InChI is InChI=1S/C36H38Cl2N6O2S/c37-30-10-6-27(7-11-30)21-40-20-26-3-1-25(2-4-26)5-8-28-19-29(9-12-33(28)38)35-32-24-43(36(39)46)14-13-34(32)44(41-35)23-31(45)22-42-15-17-47-18-16-42/h1-4,6-7,9-12,19,31,40,45H,13-18,20-24H2,(H2,39,46)/t31-/m0/s1.
What are the key properties of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2S)-2-hydroxy-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-[(2S)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 689.71 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2S)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 59780529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).