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

C36H36Cl2N6O2S — CID 69099090

IUPAC3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]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(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C36H36Cl2N6O2S/c37-30-11-5-26(6-12-30)23-40-35(45)27-7-2-25(3-8-27)4-9-28-22-29(10-13-32(28)38)34-31-24-43(36(39)46)17-14-33(31)44(41-34)16-1-15-42-18-20-47-21-19-42/h2-3,5-8,10-13,22H,1,14-21,23-24H2,(H2,39,46)(H,40,45)
InChIKeyQGHYOERHLJYUNO-UHFFFAOYSA-N
MW687.70 g/mol
LogP6.06
Rot. Bonds8

About 3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]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)methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69099090) has the molecular formula C36H36Cl2N6O2S and a molecular weight of 687.70 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]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)methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID69099090
Molecular FormulaC36H36Cl2N6O2S
Molecular Weight687.70 g/mol
Exact Mass686.20
IUPAC Name3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]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(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C36H36Cl2N6O2S/c37-30-11-5-26(6-12-30)23-40-35(45)27-7-2-25(3-8-27)4-9-28-22-29(10-13-32(28)38)34-31-24-43(36(39)46)17-14-33(31)44(41-34)16-1-15-42-18-20-47-21-19-42/h2-3,5-8,10-13,22H,1,14-21,23-24H2,(H2,39,46)(H,40,45)
InChIKeyQGHYOERHLJYUNO-UHFFFAOYSA-N
XLogP6.06
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 56.06
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)methylcarbamoyl]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)methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69099090) is 3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]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)methylcarbamoyl]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)methylcarbamoyl]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(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is QGHYOERHLJYUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N6O2S/c37-30-11-5-26(6-12-30)23-40-35(45)27-7-2-25(3-8-27)4-9-28-22-29(10-13-32(28)38)34-31-24-43(36(39)46)17-14-33(31)44(41-34)16-1-15-42-18-20-47-21-19-42/h2-3,5-8,10-13,22H,1,14-21,23-24H2,(H2,39,46)(H,40,45).
What are the key properties of 3-[4-chloro-3-[2-[4-[(4-chlorophenyl)methylcarbamoyl]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)methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 687.70 g/mol, XLogP of 6.06, 8 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)methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69099090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).