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

C35H36ClN7O2S — CID 59780655

IUPAC3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)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)NCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C35H36ClN7O2S/c36-31-11-10-29(21-28(31)9-6-25-4-7-27(8-5-25)34(44)39-23-26-3-1-13-38-22-26)33-30-24-42(35(37)45)16-12-32(30)43(40-33)15-2-14-41-17-19-46-20-18-41/h1,3-5,7-8,10-11,13,21-22H,2,12,14-20,23-24H2,(H2,37,45)(H,39,44)
InChIKeyIFCUEJZPEUAURM-UHFFFAOYSA-N
MW654.24 g/mol
LogP4.80
Rot. Bonds8

About 3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)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-(pyridin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 59780655) has the molecular formula C35H36ClN7O2S and a molecular weight of 654.24 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)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-(pyridin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID59780655
Molecular FormulaC35H36ClN7O2S
Molecular Weight654.24 g/mol
Exact Mass653.23
IUPAC Name3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)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)NCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C35H36ClN7O2S/c36-31-11-10-29(21-28(31)9-6-25-4-7-27(8-5-25)34(44)39-23-26-3-1-13-38-22-26)33-30-24-42(35(37)45)16-12-32(30)43(40-33)15-2-14-41-17-19-46-20-18-41/h1,3-5,7-8,10-11,13,21-22H,2,12,14-20,23-24H2,(H2,37,45)(H,39,44)
InChIKeyIFCUEJZPEUAURM-UHFFFAOYSA-N
XLogP4.80
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.24
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(pyridin-3-ylmethylcarbamoyl)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-(pyridin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 59780655) is 3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)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-(pyridin-3-ylmethylcarbamoyl)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-(pyridin-3-ylmethylcarbamoyl)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)NCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is IFCUEJZPEUAURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN7O2S/c36-31-11-10-29(21-28(31)9-6-25-4-7-27(8-5-25)34(44)39-23-26-3-1-13-38-22-26)33-30-24-42(35(37)45)16-12-32(30)43(40-33)15-2-14-41-17-19-46-20-18-41/h1,3-5,7-8,10-11,13,21-22H,2,12,14-20,23-24H2,(H2,37,45)(H,39,44).
What are the key properties of 3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)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-(pyridin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 654.24 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 59780655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).