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

C35H41Cl2N7O3S — CID 69320181

IUPAC3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C35H41Cl2N7O3S/c36-30-7-5-27(33-29-24-43(35(38)46)12-8-32(29)44(40-33)11-1-10-41-16-20-48-21-17-41)23-26(30)4-2-25-3-6-31(37)28(22-25)34(45)39-9-13-42-14-18-47-19-15-42/h3,5-7,22-23H,1,8-21,24H2,(H2,38,46)(H,39,45)
InChIKeyPKLVMMQQVRPJQX-UHFFFAOYSA-N
MW710.73 g/mol
LogP4.19
Rot. Bonds9

About 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69320181) has the molecular formula C35H41Cl2N7O3S and a molecular weight of 710.73 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID69320181
Molecular FormulaC35H41Cl2N7O3S
Molecular Weight710.73 g/mol
Exact Mass709.24
IUPAC Name3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C35H41Cl2N7O3S/c36-30-7-5-27(33-29-24-43(35(38)46)12-8-32(29)44(40-33)11-1-10-41-16-20-48-21-17-41)23-26(30)4-2-25-3-6-31(37)28(22-25)34(45)39-9-13-42-14-18-47-19-15-42/h3,5-7,22-23H,1,8-21,24H2,(H2,38,46)(H,39,45)
InChIKeyPKLVMMQQVRPJQX-UHFFFAOYSA-N
XLogP4.19
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.73
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69320181) is 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is PKLVMMQQVRPJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N7O3S/c36-30-7-5-27(33-29-24-43(35(38)46)12-8-32(29)44(40-33)11-1-10-41-16-20-48-21-17-41)23-26(30)4-2-25-3-6-31(37)28(22-25)34(45)39-9-13-42-14-18-47-19-15-42/h3,5-7,22-23H,1,8-21,24H2,(H2,38,46)(H,39,45).
What are the key properties of 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)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-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 710.73 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-chloro-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69320181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).